Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68111 0.01548 0. C 0.59804 1.43313 -1.99981 C -0.58485 1.38475 0.09618 H -1.11315 1.93003 0.87867 C 0.07861 2.12236 -0.92507 H 0.03424 3.20665 -0.91816 H 0.92388 1.95346 -2.90181 H -1.26897 -0.55503 0.72073 C 0.56375 -2.0395 -0.51678 H 1.28822 -2.63263 -1.05493 H 0.05688 -2.59441 0.25907 C 1.95316 -0.50843 -2.6503 H 2.44922 0.04989 -3.43119 H 2.29855 -1.5302 -2.57562 S -2.0497 0.0304 -1.9242 O -1.18764 0.89087 -2.71904 O -2.43989 -1.32997 -2.07159 C 1.00514 0.01221 -1.8581 C 0.30963 -0.75023 -0.78764 Add virtual bond connecting atoms O16 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.376 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4793 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3784 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.4849 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4238 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0802 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.3417 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.3407 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4544 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4229 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4869 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.7864 calculate D2E/DX2 analytically ! ! A2 A(3,1,19) 120.3608 calculate D2E/DX2 analytically ! ! A3 A(8,1,19) 116.225 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.2429 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 94.5603 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 120.4906 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 95.6608 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 116.9596 calculate D2E/DX2 analytically ! ! A9 A(16,2,18) 91.1259 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.926 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.8666 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.7827 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.4136 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.3305 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.6032 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9899 calculate D2E/DX2 analytically ! ! A17 A(10,9,19) 123.6572 calculate D2E/DX2 analytically ! ! A18 A(11,9,19) 123.3511 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 113.0525 calculate D2E/DX2 analytically ! ! A20 A(13,12,18) 123.4358 calculate D2E/DX2 analytically ! ! A21 A(14,12,18) 123.5116 calculate D2E/DX2 analytically ! ! A22 A(16,15,17) 132.1879 calculate D2E/DX2 analytically ! ! A23 A(2,16,15) 119.543 calculate D2E/DX2 analytically ! ! A24 A(2,18,12) 120.6036 calculate D2E/DX2 analytically ! ! A25 A(2,18,19) 115.5404 calculate D2E/DX2 analytically ! ! A26 A(12,18,19) 123.8507 calculate D2E/DX2 analytically ! ! A27 A(1,19,9) 121.1149 calculate D2E/DX2 analytically ! ! A28 A(1,19,18) 115.5425 calculate D2E/DX2 analytically ! ! A29 A(9,19,18) 123.3305 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.5265 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -173.9562 calculate D2E/DX2 analytically ! ! D3 D(19,1,3,4) -162.4606 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,5) 25.1097 calculate D2E/DX2 analytically ! ! D5 D(3,1,19,9) 154.6626 calculate D2E/DX2 analytically ! ! D6 D(3,1,19,18) -24.1132 calculate D2E/DX2 analytically ! ! D7 D(8,1,19,9) -7.1079 calculate D2E/DX2 analytically ! ! D8 D(8,1,19,18) 174.1163 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 166.8845 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.8168 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,3) 67.4381 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,6) -103.2631 calculate D2E/DX2 analytically ! ! D13 D(18,2,5,3) -26.5667 calculate D2E/DX2 analytically ! ! D14 D(18,2,5,6) 162.732 calculate D2E/DX2 analytically ! ! D15 D(5,2,16,15) -63.0635 calculate D2E/DX2 analytically ! ! D16 D(7,2,16,15) 174.8789 calculate D2E/DX2 analytically ! ! D17 D(18,2,16,15) 57.6453 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,12) -153.383 calculate D2E/DX2 analytically ! ! D19 D(5,2,18,19) 25.8057 calculate D2E/DX2 analytically ! ! D20 D(7,2,18,12) 13.7241 calculate D2E/DX2 analytically ! ! D21 D(7,2,18,19) -167.0873 calculate D2E/DX2 analytically ! ! D22 D(16,2,18,12) 110.6557 calculate D2E/DX2 analytically ! ! D23 D(16,2,18,19) -70.1557 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.6978 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.564 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -171.8936 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.0275 calculate D2E/DX2 analytically ! ! D28 D(10,9,19,1) -179.0483 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,18) -0.3704 calculate D2E/DX2 analytically ! ! D30 D(11,9,19,1) 1.4865 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,18) -179.8355 calculate D2E/DX2 analytically ! ! D32 D(13,12,18,2) -1.3477 calculate D2E/DX2 analytically ! ! D33 D(13,12,18,19) 179.5337 calculate D2E/DX2 analytically ! ! D34 D(14,12,18,2) 178.8034 calculate D2E/DX2 analytically ! ! D35 D(14,12,18,19) -0.3151 calculate D2E/DX2 analytically ! ! D36 D(17,15,16,2) -109.0298 calculate D2E/DX2 analytically ! ! D37 D(2,18,19,1) -0.6921 calculate D2E/DX2 analytically ! ! D38 D(2,18,19,9) -179.4377 calculate D2E/DX2 analytically ! ! D39 D(12,18,19,1) 178.467 calculate D2E/DX2 analytically ! ! D40 D(12,18,19,9) -0.2785 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681115 0.015480 0.000000 2 6 0 0.598039 1.433135 -1.999810 3 6 0 -0.584848 1.384754 0.096176 4 1 0 -1.113149 1.930027 0.878674 5 6 0 0.078605 2.122356 -0.925073 6 1 0 0.034240 3.206648 -0.918156 7 1 0 0.923879 1.953457 -2.901807 8 1 0 -1.268967 -0.555034 0.720730 9 6 0 0.563752 -2.039503 -0.516782 10 1 0 1.288219 -2.632629 -1.054934 11 1 0 0.056882 -2.594410 0.259067 12 6 0 1.953158 -0.508430 -2.650297 13 1 0 2.449221 0.049892 -3.431191 14 1 0 2.298553 -1.530196 -2.575619 15 16 0 -2.049697 0.030404 -1.924198 16 8 0 -1.187642 0.890872 -2.719043 17 8 0 -2.439893 -1.329970 -2.071589 18 6 0 1.005137 0.012210 -1.858098 19 6 0 0.309627 -0.750226 -0.787644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.764999 0.000000 3 C 1.376019 2.407222 0.000000 4 H 2.150398 3.385371 1.090288 0.000000 5 C 2.423192 1.378367 1.423789 2.170431 0.000000 6 H 3.396807 2.152485 2.175187 2.484927 1.085221 7 H 3.840865 1.091103 3.404054 4.294423 2.156500 8 H 1.091104 3.852255 2.149619 2.494946 3.419508 9 C 2.457583 3.776210 3.663405 4.529510 4.209886 10 H 3.464627 4.230789 4.579607 5.506654 4.908148 11 H 2.724570 4.649354 4.033869 4.714172 4.863182 12 C 3.773321 2.455434 4.191507 5.272755 3.662155 13 H 4.644702 2.718288 4.840429 5.899180 4.024370 14 H 4.230999 3.464770 4.893815 5.961962 4.581878 15 S 2.361308 2.997312 2.839359 3.513087 3.147091 16 O 2.901047 2.000000 2.921085 3.745525 2.517591 17 O 3.032329 4.107181 3.938289 4.592590 4.424464 18 C 2.509180 1.484870 2.868992 3.956650 2.486305 19 C 1.479276 2.513880 2.477774 3.461887 2.885132 6 7 8 9 10 6 H 0.000000 7 H 2.509346 0.000000 8 H 4.305177 4.921776 0.000000 9 C 5.288061 4.664951 2.663446 0.000000 10 H 5.973971 4.957405 3.742804 1.079934 0.000000 11 H 5.919345 5.605881 2.475896 1.080176 1.801180 12 C 4.525965 2.680216 4.663484 2.970946 2.738530 13 H 4.702402 2.496092 5.606185 4.051462 3.767020 14 H 5.505632 3.759251 4.954196 2.740025 2.132749 15 S 3.929814 3.673691 2.819206 3.618764 4.357642 16 O 3.177894 2.370867 3.732197 4.062565 4.616731 17 O 5.294586 4.773376 3.125482 3.455828 4.077907 18 C 3.468511 2.205532 3.484777 2.490678 2.778557 19 C 3.968592 3.486674 2.192088 1.341708 2.138347 11 12 13 14 15 11 H 0.000000 12 C 4.051120 0.000000 13 H 5.131630 1.080554 0.000000 14 H 3.767371 1.081148 1.803159 0.000000 15 S 4.011729 4.103707 4.744647 4.665522 0.000000 16 O 4.750281 3.439098 3.800155 4.246845 1.454415 17 O 3.642067 4.506521 5.258895 4.769382 1.422882 18 C 3.489419 1.340667 2.135748 2.137002 3.055603 19 C 2.135532 2.495824 3.493765 2.785863 2.732681 16 17 18 19 16 O 0.000000 17 O 2.630488 0.000000 18 C 2.514270 3.703412 0.000000 19 C 2.943691 3.089414 1.486914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252792 -0.062021 1.477098 2 6 0 1.026363 1.355633 -0.522712 3 6 0 -0.156524 1.307253 1.573274 4 1 0 -0.684825 1.852526 2.355772 5 6 0 0.506929 2.044855 0.552025 6 1 0 0.462565 3.129147 0.558942 7 1 0 1.352203 1.875955 -1.424709 8 1 0 -0.840644 -0.632535 2.197828 9 6 0 0.992074 -2.117005 0.960316 10 1 0 1.716540 -2.710131 0.422164 11 1 0 0.485203 -2.671911 1.736165 12 6 0 2.381481 -0.585932 -1.173199 13 1 0 2.877544 -0.027611 -1.954093 14 1 0 2.726875 -1.607699 -1.098521 15 16 0 -1.621374 -0.047096 -0.447100 16 8 0 -0.759319 0.813371 -1.241945 17 8 0 -2.011571 -1.407470 -0.594491 18 6 0 1.433460 -0.065292 -0.381000 19 6 0 0.737950 -0.827727 0.689454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966794 1.0890209 0.9281985 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.477707716268 -0.117202493037 2.791310777330 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.939544572611 2.561775811931 -0.987782440476 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.295787956338 2.470350262787 2.973057077886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -1.294131567008 3.500767476981 4.451763997417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.957957320652 3.864215313826 1.043176154403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.874120804060 5.913230290320 1.056247390064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.555293503580 3.545041537255 -2.692309743161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.588587625542 -1.195317066488 4.153293093084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.874747742985 -4.000558929302 1.814734326925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.243791318016 -5.121405422210 0.797774429060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.916901652436 -5.049180635373 3.280876457398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 4.500346241240 -1.107251786113 -2.217024723479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.437770065197 -0.052176653504 -3.692700522292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.153047083850 -3.038110074938 -2.075903755327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 -3.063952870378 -0.088998726689 -0.844896468117 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 -1.434904069860 1.537049198657 -2.346935836210 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 -3.801317933109 -2.659732599164 -1.123425092569 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 2.708846751193 -0.123383737707 -0.719985570733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 1.394522496460 -1.564178212546 1.302879327119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9254732047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866012709855E-02 A.U. after 21 cycles NFock= 20 Conv=0.94D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=9.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.20D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.62D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.44D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.46D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=4.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17108 -1.10751 -1.07716 -1.01454 -0.99072 Alpha occ. eigenvalues -- -0.90055 -0.84602 -0.77076 -0.74404 -0.71724 Alpha occ. eigenvalues -- -0.63284 -0.60676 -0.59890 -0.58381 -0.54401 Alpha occ. eigenvalues -- -0.53862 -0.52636 -0.52108 -0.50996 -0.49036 Alpha occ. eigenvalues -- -0.47251 -0.45324 -0.44151 -0.43326 -0.42674 Alpha occ. eigenvalues -- -0.40221 -0.37240 -0.34741 -0.31061 Alpha virt. eigenvalues -- -0.03143 -0.01267 0.02343 0.02893 0.04370 Alpha virt. eigenvalues -- 0.08615 0.10486 0.13575 0.13845 0.15223 Alpha virt. eigenvalues -- 0.16557 0.17686 0.18991 0.19650 0.20763 Alpha virt. eigenvalues -- 0.21174 0.21277 0.21549 0.21939 0.22348 Alpha virt. eigenvalues -- 0.22706 0.22734 0.23799 0.28453 0.29401 Alpha virt. eigenvalues -- 0.29906 0.30662 0.33537 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17108 -1.10751 -1.07716 -1.01454 -0.99072 1 1 C 1S 0.12399 -0.24807 -0.21614 0.16470 -0.34415 2 1PX 0.00085 -0.06118 -0.05524 -0.03457 -0.03960 3 1PY 0.00969 -0.06519 -0.01720 0.17651 0.05656 4 1PZ -0.05074 0.05061 0.03010 0.03194 0.00208 5 2 C 1S 0.07320 -0.28656 -0.19010 0.08165 0.38376 6 1PX -0.02375 0.03849 -0.02013 -0.08142 0.03484 7 1PY -0.02641 0.04660 0.03367 0.12246 -0.02027 8 1PZ 0.02376 -0.07550 -0.05964 0.10233 0.00316 9 3 C 1S 0.08824 -0.27185 -0.19109 0.39136 -0.11997 10 1PX 0.00200 -0.03620 -0.03223 0.01929 0.03882 11 1PY -0.03161 0.04847 0.04366 0.00238 0.12327 12 1PZ -0.03354 0.08085 0.04050 -0.06149 -0.05085 13 4 H 1S 0.02333 -0.07998 -0.05802 0.15293 -0.05191 14 5 C 1S 0.06885 -0.27035 -0.17551 0.33677 0.19190 15 1PX -0.00984 0.01025 -0.00899 -0.04953 0.06515 16 1PY -0.03870 0.10754 0.06706 -0.06005 -0.01923 17 1PZ -0.00365 0.01726 -0.00141 0.04924 -0.11580 18 6 H 1S 0.01611 -0.07759 -0.05067 0.12633 0.07731 19 7 H 1S 0.01754 -0.08939 -0.06000 0.01002 0.17544 20 8 H 1S 0.04153 -0.06845 -0.07564 0.04756 -0.16267 21 9 C 1S 0.03870 -0.10146 -0.14857 -0.29833 -0.34868 22 1PX -0.01106 0.00853 0.01161 -0.00818 0.05178 23 1PY 0.02640 -0.06400 -0.07466 -0.08879 -0.10738 24 1PZ -0.00709 0.01460 0.01721 0.04944 -0.01104 25 10 H 1S 0.01127 -0.03551 -0.05424 -0.13597 -0.11038 26 11 H 1S 0.01357 -0.03164 -0.05052 -0.09747 -0.15168 27 12 C 1S 0.02427 -0.12046 -0.14209 -0.36248 0.27932 28 1PX -0.01641 0.05245 0.04973 0.08383 -0.05599 29 1PY 0.00573 -0.03027 -0.02425 -0.01733 0.08445 30 1PZ 0.01110 -0.04356 -0.04808 -0.07939 0.02546 31 13 H 1S 0.00680 -0.04061 -0.04712 -0.12657 0.13048 32 14 H 1S 0.00829 -0.04012 -0.05313 -0.15537 0.07794 33 15 S 1S 0.61827 0.08002 0.10345 0.00341 -0.01034 34 1PX 0.09147 -0.17384 0.15464 -0.02037 -0.02934 35 1PY -0.12898 -0.28068 0.28147 -0.02012 -0.02706 36 1PZ -0.13705 0.00355 -0.15676 0.04696 -0.03927 37 1D 0 -0.03895 -0.02349 0.01365 -0.00198 -0.00876 38 1D+1 -0.02545 0.01401 -0.03896 0.00816 -0.00203 39 1D-1 -0.02144 0.02157 -0.04204 0.00782 0.00512 40 1D+2 -0.05004 -0.04236 0.02199 -0.00401 -0.00655 41 1D-2 0.07006 0.00793 0.02199 -0.00047 0.00598 42 16 O 1S 0.39489 -0.30711 0.55833 -0.08175 0.02095 43 1PX -0.11496 -0.00050 -0.13745 0.02116 0.04932 44 1PY -0.15892 0.02267 -0.10520 0.03117 0.01609 45 1PZ 0.12192 -0.08637 0.08669 0.00995 0.00265 46 17 O 1S 0.46211 0.45119 -0.33420 0.04593 0.08437 47 1PX 0.09315 0.03090 -0.01639 -0.00115 -0.00301 48 1PY 0.24707 0.15390 -0.07707 0.01147 0.01858 49 1PZ 0.00935 0.01680 -0.03552 0.00882 -0.00989 50 18 C 1S 0.08535 -0.28017 -0.25689 -0.33842 0.27244 51 1PX -0.03518 0.04517 0.00797 -0.08853 0.09053 52 1PY 0.00490 -0.03488 0.00283 0.14158 0.12762 53 1PZ 0.01680 -0.03462 -0.03261 0.04960 -0.14531 54 19 C 1S 0.11167 -0.25443 -0.26988 -0.27664 -0.34126 55 1PX -0.03027 0.00230 -0.00663 -0.10375 0.08051 56 1PY 0.02852 -0.06849 -0.02510 0.12602 0.11938 57 1PZ -0.01160 0.01616 0.00547 0.07409 -0.13845 6 7 8 9 10 O O O O O Eigenvalues -- -0.90055 -0.84602 -0.77076 -0.74404 -0.71724 1 1 C 1S 0.27067 -0.24364 0.27566 0.03105 -0.13697 2 1PX -0.06000 -0.04491 -0.12894 -0.04741 -0.10922 3 1PY 0.16242 0.11646 -0.05843 -0.10279 0.23200 4 1PZ 0.06865 0.06510 0.15861 -0.07695 0.07985 5 2 C 1S -0.32292 -0.19014 0.26125 0.00365 0.13751 6 1PX 0.05782 -0.04768 0.04345 0.01673 0.11831 7 1PY -0.13681 0.14203 0.12953 0.11112 -0.21168 8 1PZ -0.06870 0.06077 -0.15678 0.07849 -0.10855 9 3 C 1S 0.28894 0.27629 -0.06613 -0.14322 0.20551 10 1PX -0.08509 0.01889 -0.08647 0.01715 -0.11133 11 1PY -0.14113 0.24162 -0.18996 0.00466 -0.00917 12 1PZ 0.09723 -0.01725 0.08840 -0.08587 0.12963 13 4 H 1S 0.15153 0.18244 -0.02395 -0.10669 0.18251 14 5 C 1S -0.26414 0.31025 -0.09628 0.11933 -0.23386 15 1PX -0.09796 -0.10260 0.08743 0.04398 -0.02710 16 1PY -0.02123 0.08754 0.00696 0.05492 -0.12989 17 1PZ 0.18885 0.16368 -0.19059 -0.06753 0.06687 18 6 H 1S -0.12796 0.19285 -0.04246 0.08515 -0.18552 19 7 H 1S -0.13939 -0.08065 0.24289 -0.00567 0.07554 20 8 H 1S 0.11623 -0.10392 0.24724 0.03248 -0.06839 21 9 C 1S -0.32213 0.31940 0.18414 -0.03285 0.24258 22 1PX 0.01581 0.05164 -0.05019 -0.02876 0.07868 23 1PY -0.03464 -0.07612 -0.13478 0.00438 -0.20744 24 1PZ -0.00004 -0.01765 0.11023 0.01026 0.00110 25 10 H 1S -0.12611 0.20209 0.08520 -0.02726 0.20501 26 11 H 1S -0.14203 0.14864 0.18697 -0.00538 0.15977 27 12 C 1S 0.37119 0.26587 0.17614 0.10470 -0.22714 28 1PX -0.01875 0.05702 0.11349 0.06133 -0.14523 29 1PY 0.01320 -0.07493 0.04023 -0.03122 0.13524 30 1PZ 0.01342 -0.02322 -0.14357 -0.04710 0.09159 31 13 H 1S 0.16398 0.12534 0.18640 0.07703 -0.14873 32 14 H 1S 0.15564 0.17924 0.08281 0.07513 -0.19796 33 15 S 1S 0.03871 -0.00963 -0.04090 0.48573 0.17895 34 1PX 0.00706 -0.04383 -0.00302 0.00094 -0.02137 35 1PY 0.01895 0.02032 -0.00847 0.05212 0.01705 36 1PZ 0.02940 -0.06006 0.04149 0.06741 -0.00301 37 1D 0 0.00729 -0.00116 0.00081 0.00746 0.00074 38 1D+1 0.00098 -0.00723 0.00375 0.00354 -0.00224 39 1D-1 -0.00215 -0.00512 0.00191 -0.00385 0.00511 40 1D+2 0.00266 -0.00955 -0.00189 0.00876 0.00386 41 1D-2 -0.00162 0.00785 -0.00024 -0.00935 0.00041 42 16 O 1S -0.04311 0.04360 0.09695 -0.47392 -0.17126 43 1PX -0.05159 -0.07256 0.07110 -0.18830 -0.03273 44 1PY -0.03067 0.00508 0.05987 -0.14973 -0.07742 45 1PZ -0.00610 -0.02140 -0.01982 0.16606 0.05541 46 17 O 1S -0.04626 0.03707 0.04675 -0.47478 -0.16460 47 1PX -0.00056 -0.01574 -0.00573 0.07074 0.01695 48 1PY 0.00309 0.00415 -0.02039 0.23009 0.10293 49 1PZ 0.00675 -0.01715 0.01675 0.04498 0.00152 50 18 C 1S 0.12392 -0.15234 -0.23352 -0.09063 0.18689 51 1PX 0.14523 0.16477 0.12075 0.04034 -0.03285 52 1PY -0.10889 -0.15432 0.17789 -0.02380 0.18097 53 1PZ -0.11570 -0.09220 -0.21837 -0.01862 -0.05614 54 19 C 1S -0.14324 -0.13606 -0.22262 -0.00734 -0.20125 55 1PX -0.03478 0.11528 -0.15845 -0.08186 0.12792 56 1PY 0.16663 -0.24933 -0.13820 -0.00356 -0.07826 57 1PZ -0.02291 0.00099 0.22810 0.03346 -0.10844 11 12 13 14 15 O O O O O Eigenvalues -- -0.63284 -0.60676 -0.59890 -0.58381 -0.54401 1 1 C 1S 0.02003 -0.06233 -0.18388 -0.01578 0.01338 2 1PX -0.10969 0.18281 0.12967 -0.21527 0.07244 3 1PY -0.21439 -0.19627 0.10240 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14 H 1S 0.83980 33 15 S 1S 1.88570 34 1PX 0.79843 35 1PY 0.79827 36 1PZ 0.86667 37 1D 0 0.06712 38 1D+1 0.03819 39 1D-1 0.09216 40 1D+2 0.11107 41 1D-2 0.17523 42 16 O 1S 1.88656 43 1PX 1.51898 44 1PY 1.55787 45 1PZ 1.64644 46 17 O 1S 1.87412 47 1PX 1.57693 48 1PY 1.47204 49 1PZ 1.68541 50 18 C 1S 1.09805 51 1PX 0.97290 52 1PY 0.96569 53 1PZ 0.96869 54 19 C 1S 1.08531 55 1PX 0.95212 56 1PY 0.95125 57 1PZ 0.95278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316578 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.920790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.023533 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861946 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.312377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836028 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 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0.000000 0.833535 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.351939 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839338 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.327819 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842763 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839802 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.832840 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.609848 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608505 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005330 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.941470 Mulliken charges: 1 1 C -0.316578 2 C 0.079210 3 C -0.023533 4 H 0.138054 5 C -0.312377 6 H 0.163972 7 H 0.145067 8 H 0.166465 9 C -0.351939 10 H 0.159373 11 H 0.160662 12 C -0.327819 13 H 0.157237 14 H 0.160198 15 S 1.167160 16 O -0.609848 17 O -0.608505 18 C -0.005330 19 C 0.058530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150112 2 C 0.224277 3 C 0.114520 5 C -0.148405 9 C -0.031903 12 C -0.010384 15 S 1.167160 16 O -0.609848 17 O -0.608505 18 C -0.005330 19 C 0.058530 APT charges: 1 1 C -0.316578 2 C 0.079210 3 C -0.023533 4 H 0.138054 5 C -0.312377 6 H 0.163972 7 H 0.145067 8 H 0.166465 9 C -0.351939 10 H 0.159373 11 H 0.160662 12 C -0.327819 13 H 0.157237 14 H 0.160198 15 S 1.167160 16 O -0.609848 17 O -0.608505 18 C -0.005330 19 C 0.058530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.150112 2 C 0.224277 3 C 0.114520 5 C -0.148405 9 C -0.031903 12 C -0.010384 15 S 1.167160 16 O -0.609848 17 O -0.608505 18 C -0.005330 19 C 0.058530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6101 Y= 0.9537 Z= 1.5492 Tot= 1.9188 N-N= 3.489254732047D+02 E-N=-6.261854359776D+02 KE=-3.454374320068D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171080 -0.925001 2 O -1.107513 -1.015549 3 O -1.077161 -0.950696 4 O -1.014543 -1.023439 5 O -0.990721 -1.004800 6 O -0.900546 -0.911282 7 O -0.846015 -0.861273 8 O -0.770760 -0.776539 9 O -0.744039 -0.632996 10 O -0.717240 -0.717428 11 O -0.632839 -0.629569 12 O -0.606763 -0.580856 13 O -0.598897 -0.612813 14 O -0.583814 -0.486129 15 O -0.544009 -0.396414 16 O -0.538624 -0.450702 17 O -0.526362 -0.517280 18 O -0.521078 -0.444888 19 O -0.509955 -0.530241 20 O -0.490362 -0.485949 21 O -0.472510 -0.390087 22 O -0.453241 -0.439540 23 O -0.441515 -0.382218 24 O -0.433256 -0.361383 25 O -0.426744 -0.373895 26 O -0.402210 -0.391018 27 O -0.372404 -0.361525 28 O -0.347412 -0.276418 29 O -0.310611 -0.341943 30 V -0.031426 -0.284139 31 V -0.012665 -0.175842 32 V 0.023426 -0.109429 33 V 0.028932 -0.272004 34 V 0.043702 -0.250968 35 V 0.086145 -0.226055 36 V 0.104863 -0.049002 37 V 0.135748 -0.221252 38 V 0.138447 -0.223551 39 V 0.152233 -0.240833 40 V 0.165574 -0.185890 41 V 0.176862 -0.211118 42 V 0.189906 -0.244264 43 V 0.196504 -0.216636 44 V 0.207633 -0.198481 45 V 0.211742 -0.245710 46 V 0.212768 -0.216352 47 V 0.215487 -0.230863 48 V 0.219391 -0.233259 49 V 0.223480 -0.242618 50 V 0.227059 -0.241314 51 V 0.227337 -0.236958 52 V 0.237993 -0.251011 53 V 0.284530 -0.065659 54 V 0.294014 -0.127083 55 V 0.299063 -0.104075 56 V 0.306623 -0.108557 57 V 0.335367 -0.046857 Total kinetic energy from orbitals=-3.454374320068D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.650 17.971 121.636 -22.378 -4.866 71.872 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003373661 0.000088232 0.004721977 2 6 0.006683948 0.002047486 0.002788245 3 6 0.000028885 -0.000076596 0.000005951 4 1 -0.000014008 0.000008507 -0.000020382 5 6 0.000034983 0.000021584 0.000017018 6 1 -0.000024996 -0.000023252 0.000009337 7 1 -0.000003088 -0.000017795 -0.000052262 8 1 0.000017208 -0.000030743 0.000036944 9 6 0.000011751 0.000018132 -0.000012545 10 1 0.000006338 0.000008625 0.000000560 11 1 -0.000000821 0.000004932 0.000007964 12 6 0.000009618 -0.000027340 0.000004680 13 1 -0.000004250 0.000000572 0.000006142 14 1 -0.000006591 0.000004091 0.000001099 15 16 -0.003425214 -0.000023265 -0.004791969 16 8 -0.006677126 -0.002007009 -0.002706208 17 8 0.000008581 0.000039748 0.000012612 18 6 -0.000009108 0.000010016 -0.000017474 19 6 -0.000009771 -0.000045923 -0.000011687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683948 RMS 0.001781888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015970773 RMS 0.002714401 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03276 0.00184 0.00779 0.01059 0.01200 Eigenvalues --- 0.01686 0.01825 0.01932 0.01985 0.02080 Eigenvalues --- 0.02384 0.02890 0.03888 0.04261 0.04465 Eigenvalues --- 0.04573 0.06908 0.07900 0.08324 0.08536 Eigenvalues --- 0.08598 0.10165 0.10423 0.10675 0.10793 Eigenvalues --- 0.10898 0.13817 0.14799 0.14841 0.15823 Eigenvalues --- 0.18049 0.20226 0.26004 0.26400 0.26842 Eigenvalues --- 0.26903 0.27292 0.27930 0.27994 0.28059 Eigenvalues --- 0.30780 0.36815 0.37341 0.39272 0.45641 Eigenvalues --- 0.50332 0.56737 0.61946 0.75198 0.75966 Eigenvalues --- 0.78500 Eigenvectors required to have negative eigenvalues: R6 D6 D4 D13 D3 1 -0.77612 -0.20952 0.20516 -0.18648 0.18075 D5 D19 D14 R17 D18 1 -0.16798 0.16656 -0.15643 0.15470 0.13378 RFO step: Lambda0=3.384055111D-03 Lambda=-1.34208865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03807066 RMS(Int)= 0.00129717 Iteration 2 RMS(Cart)= 0.00146484 RMS(Int)= 0.00038887 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00038887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60030 -0.00023 0.00000 0.02307 0.02310 2.62340 R2 2.06189 0.00003 0.00000 -0.00143 -0.00143 2.06046 R3 2.79543 0.00039 0.00000 0.00054 0.00053 2.79596 R4 2.60474 0.00095 0.00000 0.02995 0.02994 2.63468 R5 2.06189 0.00003 0.00000 0.00062 0.00062 2.06251 R6 3.77945 0.01224 0.00000 -0.20385 -0.20385 3.57560 R7 2.80600 0.00059 0.00000 0.00690 0.00689 2.81289 R8 2.06035 0.00000 0.00000 0.00040 0.00040 2.06075 R9 2.69057 0.00075 0.00000 -0.02929 -0.02927 2.66130 R10 2.05077 -0.00002 0.00000 -0.00163 -0.00163 2.04915 R11 2.04078 0.00000 0.00000 -0.00076 -0.00076 2.04002 R12 2.04124 0.00000 0.00000 -0.00035 -0.00035 2.04089 R13 2.53546 -0.00003 0.00000 -0.00085 -0.00085 2.53461 R14 2.04195 -0.00001 0.00000 0.00015 0.00015 2.04210 R15 2.04307 -0.00001 0.00000 0.00094 0.00094 2.04401 R16 2.53349 0.00000 0.00000 -0.00147 -0.00147 2.53202 R17 2.74845 -0.00060 0.00000 0.03428 0.03428 2.78272 R18 2.68886 -0.00004 0.00000 0.00728 0.00728 2.69614 R19 2.80986 0.00107 0.00000 0.00005 0.00003 2.80989 A1 2.10812 0.00050 0.00000 -0.00628 -0.00680 2.10132 A2 2.10069 -0.00071 0.00000 -0.01597 -0.01752 2.08318 A3 2.02851 0.00038 0.00000 0.00076 0.00015 2.02866 A4 2.11609 0.00067 0.00000 -0.00296 -0.00359 2.11250 A5 1.65039 0.00418 0.00000 0.02789 0.02850 1.67889 A6 2.10296 -0.00221 0.00000 -0.02103 -0.02298 2.07998 A7 1.66960 -0.00573 0.00000 -0.00382 -0.00405 1.66555 A8 2.04133 0.00109 0.00000 0.00661 0.00576 2.04709 A9 1.59045 0.00340 0.00000 0.05201 0.05248 1.64293 A10 2.11056 0.00000 0.00000 -0.00849 -0.00813 2.10242 A11 2.09207 0.00026 0.00000 -0.00324 -0.00396 2.08810 A12 2.07315 -0.00012 0.00000 0.01149 0.01185 2.08500 A13 2.06671 0.00149 0.00000 -0.00906 -0.00985 2.05686 A14 2.11762 -0.00093 0.00000 -0.00809 -0.00771 2.10991 A15 2.08747 -0.00034 0.00000 0.01580 0.01616 2.10363 A16 1.97205 0.00001 0.00000 0.00044 0.00044 1.97248 A17 2.15822 -0.00001 0.00000 0.00066 0.00066 2.15889 A18 2.15288 0.00000 0.00000 -0.00111 -0.00111 2.15178 A19 1.97314 0.00001 0.00000 0.00048 0.00048 1.97362 A20 2.15436 0.00000 0.00000 0.00153 0.00153 2.15589 A21 2.15568 0.00000 0.00000 -0.00201 -0.00201 2.15367 A22 2.30711 0.00002 0.00000 -0.02896 -0.02896 2.27816 A23 2.08642 0.01597 0.00000 0.01853 0.01853 2.10495 A24 2.10493 -0.00036 0.00000 0.00151 0.00186 2.10679 A25 2.01656 0.00085 0.00000 -0.00685 -0.00755 2.00901 A26 2.16160 -0.00050 0.00000 0.00538 0.00573 2.16733 A27 2.11385 -0.00029 0.00000 0.00616 0.00651 2.12036 A28 2.01660 0.00057 0.00000 -0.00682 -0.00753 2.00907 A29 2.15252 -0.00031 0.00000 0.00076 0.00110 2.15363 D1 -0.02664 0.00065 0.00000 -0.00694 -0.00680 -0.03344 D2 -3.03611 -0.00055 0.00000 -0.00570 -0.00555 -3.04166 D3 -2.83547 -0.00001 0.00000 0.06854 0.06836 -2.76712 D4 0.43825 -0.00120 0.00000 0.06977 0.06960 0.50785 D5 2.69937 0.00028 0.00000 -0.07013 -0.07005 2.62932 D6 -0.42085 0.00135 0.00000 -0.07520 -0.07503 -0.49589 D7 -0.12406 -0.00038 0.00000 0.00315 0.00316 -0.12090 D8 3.03890 0.00068 0.00000 -0.00192 -0.00182 3.03708 D9 2.91268 0.00201 0.00000 -0.00288 -0.00309 2.90960 D10 -0.06662 0.00045 0.00000 0.00517 0.00493 -0.06168 D11 1.17702 0.00604 0.00000 -0.01535 -0.01551 1.16150 D12 -1.80228 0.00449 0.00000 -0.00730 -0.00750 -1.80978 D13 -0.46368 -0.00015 0.00000 -0.09010 -0.08972 -0.55340 D14 2.84021 -0.00171 0.00000 -0.08205 -0.08170 2.75850 D15 -1.10067 0.00023 0.00000 -0.03355 -0.03396 -1.13462 D16 3.05221 -0.00026 0.00000 -0.03461 -0.03455 3.01766 D17 1.00610 -0.00135 0.00000 -0.04731 -0.04697 0.95913 D18 -2.67704 0.00130 0.00000 0.07575 0.07537 -2.60166 D19 0.45039 0.00020 0.00000 0.07878 0.07833 0.52872 D20 0.23953 -0.00080 0.00000 -0.00890 -0.00909 0.23044 D21 -2.91622 -0.00190 0.00000 -0.00587 -0.00614 -2.92236 D22 1.93131 -0.00540 0.00000 0.01412 0.01445 1.94576 D23 -1.22445 -0.00650 0.00000 0.01714 0.01740 -1.20704 D24 0.01218 0.00079 0.00000 0.01529 0.01531 0.02749 D25 2.99436 0.00226 0.00000 0.00515 0.00506 2.99941 D26 -3.00011 -0.00039 0.00000 0.01798 0.01804 -2.98207 D27 -0.01793 0.00108 0.00000 0.00784 0.00778 -0.01015 D28 -3.12498 0.00058 0.00000 -0.00664 -0.00659 -3.13158 D29 -0.00646 -0.00056 0.00000 -0.00125 -0.00129 -0.00775 D30 0.02595 0.00056 0.00000 -0.00571 -0.00566 0.02028 D31 -3.13872 -0.00057 0.00000 -0.00032 -0.00036 -3.13908 D32 -0.02352 -0.00059 0.00000 0.00276 0.00273 -0.02080 D33 3.13345 0.00059 0.00000 -0.00042 -0.00039 3.13306 D34 3.12071 -0.00059 0.00000 0.00166 0.00163 3.12234 D35 -0.00550 0.00059 0.00000 -0.00152 -0.00149 -0.00699 D36 -1.90293 0.00000 0.00000 0.07990 0.07990 -1.82303 D37 -0.01208 -0.00115 0.00000 0.00238 0.00231 -0.00977 D38 -3.13178 -0.00006 0.00000 -0.00288 -0.00285 -3.13463 D39 3.11484 -0.00228 0.00000 0.00548 0.00534 3.12017 D40 -0.00486 -0.00119 0.00000 0.00021 0.00018 -0.00469 Item Value Threshold Converged? Maximum Force 0.015971 0.000450 NO RMS Force 0.002714 0.000300 NO Maximum Displacement 0.122490 0.001800 NO RMS Displacement 0.038394 0.001200 NO Predicted change in Energy= 1.167656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715925 0.009003 -0.030545 2 6 0 0.540302 1.412067 -2.029651 3 6 0 -0.573952 1.384137 0.096202 4 1 0 -1.072580 1.919144 0.905111 5 6 0 0.083482 2.112479 -0.914052 6 1 0 0.088424 3.196695 -0.897030 7 1 0 0.859383 1.936961 -2.931815 8 1 0 -1.302312 -0.554366 0.695835 9 6 0 0.571505 -2.037205 -0.496010 10 1 0 1.308423 -2.626887 -1.020052 11 1 0 0.069477 -2.586905 0.286409 12 6 0 1.945726 -0.508219 -2.650436 13 1 0 2.433174 0.050295 -3.436706 14 1 0 2.313044 -1.521533 -2.559736 15 16 0 -2.049665 0.045915 -1.923401 16 8 0 -1.169532 0.943257 -2.690577 17 8 0 -2.375074 -1.328538 -2.124793 18 6 0 0.983808 0.000322 -1.868516 19 6 0 0.296300 -0.757789 -0.789831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746474 0.000000 3 C 1.388241 2.400332 0.000000 4 H 2.156685 3.386937 1.090502 0.000000 5 C 2.417488 1.394211 1.408302 2.164072 0.000000 6 H 3.399875 2.161463 2.170396 2.495551 1.084361 7 H 3.823086 1.091433 3.395431 4.295905 2.168916 8 H 1.090350 3.832801 2.155890 2.492955 3.409431 9 C 2.461931 3.774984 3.656278 4.507644 4.199143 10 H 3.467712 4.233491 4.569209 5.481042 4.896254 11 H 2.730578 4.645168 4.027326 4.689516 4.850311 12 C 3.770376 2.459286 4.180169 5.257773 3.653908 13 H 4.639015 2.723452 4.827358 5.885089 4.017143 14 H 4.232494 3.468373 4.881769 5.941874 4.570040 15 S 2.315844 2.930118 2.836788 3.530462 3.136843 16 O 2.855584 1.892126 2.883614 3.727026 2.468434 17 O 2.987921 4.002423 3.941506 4.628634 4.398976 18 C 2.503459 1.488518 2.863857 3.950141 2.486523 19 C 1.479556 2.510969 2.475932 3.451468 2.880826 6 7 8 9 10 6 H 0.000000 7 H 2.514291 0.000000 8 H 4.306022 4.903007 0.000000 9 C 5.271423 4.670119 2.670299 0.000000 10 H 5.951272 4.968418 3.749073 1.079533 0.000000 11 H 5.903467 5.607699 2.486091 1.079992 1.800952 12 C 4.500044 2.690394 4.663626 2.977890 2.748283 13 H 4.674146 2.508235 5.603335 4.058467 3.777907 14 H 5.474962 3.769981 4.960338 2.749152 2.145156 15 S 3.943637 3.613242 2.789134 3.639694 4.385962 16 O 3.142809 2.272035 3.705171 4.090292 4.655840 17 O 5.296599 4.666528 3.115462 3.440562 4.058856 18 C 3.458656 2.212839 3.479931 2.491040 2.779837 19 C 3.961395 3.488099 2.191836 1.341259 2.137971 11 12 13 14 15 11 H 0.000000 12 C 4.057869 0.000000 13 H 5.138431 1.080631 0.000000 14 H 3.777453 1.081644 1.803926 0.000000 15 S 4.038040 4.098633 4.731380 4.679214 0.000000 16 O 4.781175 3.437038 3.785972 4.268565 1.472554 17 O 3.656940 4.429281 5.171223 4.712204 1.426735 18 C 3.489047 1.339888 2.135973 2.135579 3.034313 19 C 2.134340 2.498948 3.496452 2.789825 2.726623 16 17 18 19 16 O 0.000000 17 O 2.633343 0.000000 18 C 2.490339 3.621276 0.000000 19 C 2.941947 3.040414 1.486930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273101 -0.101081 1.451872 2 6 0 0.871035 1.397684 -0.545070 3 6 0 -0.225259 1.279738 1.587023 4 1 0 -0.754406 1.774050 2.402409 5 6 0 0.374148 2.057951 0.577860 6 1 0 0.304607 3.139808 0.602138 7 1 0 1.147572 1.948968 -1.445537 8 1 0 -0.814765 -0.708038 2.177864 9 6 0 1.149075 -2.050856 0.965152 10 1 0 1.921496 -2.585107 0.432862 11 1 0 0.690981 -2.638723 1.746781 12 6 0 2.401283 -0.417371 -1.186947 13 1 0 2.844202 0.178311 -1.972281 14 1 0 2.837996 -1.403552 -1.105205 15 16 0 -1.618106 -0.144125 -0.432867 16 8 0 -0.806628 0.816480 -1.199127 17 8 0 -1.849463 -1.536420 -0.641584 18 6 0 1.411604 0.018824 -0.396019 19 6 0 0.784672 -0.791589 0.681547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952261 1.1064444 0.9400813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8482395244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.005524 -0.001378 -0.034236 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.948345748918E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001172550 -0.002185940 -0.001203109 2 6 -0.001404232 -0.002026957 -0.002532917 3 6 0.000485373 0.002803572 -0.000786895 4 1 0.000197790 -0.000002390 0.000079952 5 6 -0.001921204 0.001156883 0.002939260 6 1 0.000206246 0.000028299 0.000193890 7 1 0.000486445 0.000271006 -0.000093763 8 1 -0.000013860 -0.000019774 0.000062928 9 6 0.000000840 0.000046452 -0.000072747 10 1 -0.000029104 -0.000010335 -0.000021303 11 1 0.000009306 0.000011742 0.000001554 12 6 -0.000071427 0.000020746 0.000121218 13 1 0.000003449 0.000000181 0.000012193 14 1 -0.000021241 -0.000007624 -0.000016664 15 16 -0.000764050 -0.001275316 0.003044384 16 8 0.003076290 0.002189348 -0.001521526 17 8 -0.000048977 -0.000298999 0.000030947 18 6 0.000699207 -0.000534228 -0.000339832 19 6 0.000281698 -0.000166665 0.000102432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076290 RMS 0.001124768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986168 RMS 0.000910214 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05328 0.00185 0.00877 0.01081 0.01232 Eigenvalues --- 0.01688 0.01826 0.01932 0.01983 0.02096 Eigenvalues --- 0.02385 0.02889 0.03905 0.04301 0.04466 Eigenvalues --- 0.04592 0.06895 0.07883 0.08380 0.08536 Eigenvalues --- 0.08599 0.10153 0.10410 0.10675 0.10791 Eigenvalues --- 0.10890 0.13800 0.14802 0.14840 0.15817 Eigenvalues --- 0.18049 0.20212 0.26003 0.26402 0.26842 Eigenvalues --- 0.26903 0.27292 0.27929 0.27991 0.28059 Eigenvalues --- 0.30788 0.36790 0.37326 0.39271 0.45636 Eigenvalues --- 0.50335 0.56704 0.61906 0.75204 0.75970 Eigenvalues --- 0.78517 Eigenvectors required to have negative eigenvalues: R6 D6 D4 R17 D3 1 -0.77042 -0.20218 0.19670 0.18129 0.17698 D13 D5 D19 D14 R9 1 -0.17657 -0.16025 0.15593 -0.15416 -0.14323 RFO step: Lambda0=3.302294837D-04 Lambda=-2.03228881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01327501 RMS(Int)= 0.00013251 Iteration 2 RMS(Cart)= 0.00018660 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62340 0.00243 0.00000 -0.00258 -0.00258 2.62081 R2 2.06046 0.00006 0.00000 0.00022 0.00022 2.06068 R3 2.79596 0.00031 0.00000 -0.00025 -0.00025 2.79570 R4 2.63468 0.00273 0.00000 -0.00346 -0.00346 2.63122 R5 2.06251 0.00035 0.00000 0.00064 0.00064 2.06315 R6 3.57560 -0.00274 0.00000 0.05795 0.05795 3.63355 R7 2.81289 0.00045 0.00000 -0.00168 -0.00169 2.81121 R8 2.06075 -0.00003 0.00000 -0.00017 -0.00017 2.06058 R9 2.66130 -0.00132 0.00000 0.00413 0.00413 2.66543 R10 2.04915 0.00003 0.00000 0.00015 0.00015 2.04929 R11 2.04002 0.00000 0.00000 0.00016 0.00016 2.04018 R12 2.04089 -0.00001 0.00000 0.00010 0.00010 2.04099 R13 2.53461 -0.00007 0.00000 0.00022 0.00022 2.53484 R14 2.04210 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R15 2.04401 0.00000 0.00000 -0.00020 -0.00020 2.04381 R16 2.53202 -0.00014 0.00000 0.00018 0.00018 2.53220 R17 2.78272 0.00305 0.00000 -0.00316 -0.00316 2.77957 R18 2.69614 0.00029 0.00000 -0.00099 -0.00099 2.69515 R19 2.80989 -0.00014 0.00000 0.00013 0.00012 2.81001 A1 2.10132 -0.00017 0.00000 0.00111 0.00108 2.10240 A2 2.08318 0.00024 0.00000 0.00543 0.00531 2.08849 A3 2.02866 -0.00013 0.00000 0.00038 0.00035 2.02901 A4 2.11250 -0.00011 0.00000 -0.00108 -0.00108 2.11142 A5 1.67889 -0.00131 0.00000 -0.00505 -0.00501 1.67389 A6 2.07998 0.00067 0.00000 0.00696 0.00687 2.08685 A7 1.66555 0.00154 0.00000 0.00360 0.00359 1.66914 A8 2.04709 -0.00047 0.00000 -0.00162 -0.00163 2.04546 A9 1.64293 -0.00050 0.00000 -0.01227 -0.01223 1.63069 A10 2.10242 0.00003 0.00000 0.00081 0.00083 2.10325 A11 2.08810 -0.00001 0.00000 0.00152 0.00146 2.08956 A12 2.08500 -0.00003 0.00000 -0.00174 -0.00172 2.08329 A13 2.05686 -0.00070 0.00000 0.00214 0.00206 2.05892 A14 2.10991 0.00049 0.00000 0.00171 0.00173 2.11164 A15 2.10363 0.00019 0.00000 -0.00235 -0.00233 2.10130 A16 1.97248 0.00000 0.00000 -0.00010 -0.00010 1.97239 A17 2.15889 0.00001 0.00000 -0.00009 -0.00009 2.15879 A18 2.15178 -0.00001 0.00000 0.00019 0.00019 2.15196 A19 1.97362 0.00000 0.00000 -0.00007 -0.00007 1.97356 A20 2.15589 0.00000 0.00000 -0.00032 -0.00032 2.15557 A21 2.15367 0.00000 0.00000 0.00039 0.00039 2.15406 A22 2.27816 0.00013 0.00000 0.00360 0.00360 2.28175 A23 2.10495 -0.00499 0.00000 -0.01034 -0.01034 2.09461 A24 2.10679 0.00020 0.00000 -0.00008 -0.00005 2.10674 A25 2.00901 -0.00028 0.00000 0.00128 0.00122 2.01023 A26 2.16733 0.00008 0.00000 -0.00123 -0.00119 2.16613 A27 2.12036 0.00006 0.00000 -0.00176 -0.00173 2.11863 A28 2.00907 0.00002 0.00000 0.00272 0.00266 2.01173 A29 2.15363 -0.00007 0.00000 -0.00095 -0.00092 2.15271 D1 -0.03344 -0.00006 0.00000 0.00576 0.00576 -0.02768 D2 -3.04166 0.00003 0.00000 0.00078 0.00079 -3.04087 D3 -2.76712 0.00013 0.00000 -0.01357 -0.01358 -2.78070 D4 0.50785 0.00022 0.00000 -0.01854 -0.01856 0.48929 D5 2.62932 -0.00006 0.00000 0.02335 0.02336 2.65268 D6 -0.49589 -0.00037 0.00000 0.02308 0.02309 -0.47280 D7 -0.12090 0.00013 0.00000 0.00471 0.00471 -0.11619 D8 3.03708 -0.00017 0.00000 0.00443 0.00444 3.04151 D9 2.90960 -0.00024 0.00000 0.00836 0.00837 2.91796 D10 -0.06168 -0.00007 0.00000 -0.00136 -0.00136 -0.06305 D11 1.16150 -0.00121 0.00000 0.00750 0.00750 1.16900 D12 -1.80978 -0.00104 0.00000 -0.00222 -0.00223 -1.81201 D13 -0.55340 0.00001 0.00000 0.02334 0.02337 -0.53003 D14 2.75850 0.00018 0.00000 0.01362 0.01364 2.77214 D15 -1.13462 0.00031 0.00000 0.02040 0.02039 -1.11424 D16 3.01766 0.00037 0.00000 0.02173 0.02173 3.03939 D17 0.95913 0.00071 0.00000 0.02469 0.02470 0.98383 D18 -2.60166 -0.00026 0.00000 -0.01538 -0.01541 -2.61707 D19 0.52872 -0.00001 0.00000 -0.01719 -0.01722 0.51150 D20 0.23044 0.00003 0.00000 -0.00093 -0.00094 0.22950 D21 -2.92236 0.00028 0.00000 -0.00274 -0.00275 -2.92511 D22 1.94576 0.00143 0.00000 -0.00361 -0.00359 1.94217 D23 -1.20704 0.00169 0.00000 -0.00541 -0.00540 -1.21244 D24 0.02749 -0.00016 0.00000 -0.00558 -0.00557 0.02192 D25 2.99941 -0.00030 0.00000 0.00452 0.00451 3.00392 D26 -2.98207 -0.00008 0.00000 -0.01069 -0.01068 -2.99275 D27 -0.01015 -0.00022 0.00000 -0.00060 -0.00060 -0.01075 D28 -3.13158 -0.00020 0.00000 -0.00032 -0.00032 -3.13190 D29 -0.00775 0.00013 0.00000 0.00001 0.00001 -0.00775 D30 0.02028 -0.00017 0.00000 -0.00015 -0.00015 0.02013 D31 -3.13908 0.00016 0.00000 0.00018 0.00018 -3.13890 D32 -0.02080 0.00015 0.00000 -0.00146 -0.00147 -0.02226 D33 3.13306 -0.00013 0.00000 0.00049 0.00049 3.13356 D34 3.12234 0.00016 0.00000 -0.00080 -0.00081 3.12153 D35 -0.00699 -0.00011 0.00000 0.00115 0.00115 -0.00584 D36 -1.82303 0.00012 0.00000 -0.02592 -0.02592 -1.84895 D37 -0.00977 0.00031 0.00000 -0.00516 -0.00517 -0.01494 D38 -3.13463 0.00000 0.00000 -0.00544 -0.00544 -3.14007 D39 3.12017 0.00058 0.00000 -0.00703 -0.00704 3.11314 D40 -0.00469 0.00027 0.00000 -0.00730 -0.00730 -0.01199 Item Value Threshold Converged? Maximum Force 0.004986 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.051127 0.001800 NO RMS Displacement 0.013270 0.001200 NO Predicted change in Energy= 6.418391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705883 0.009696 -0.022696 2 6 0 0.553134 1.415953 -2.024499 3 6 0 -0.577805 1.385659 0.094536 4 1 0 -1.080937 1.921827 0.899753 5 6 0 0.077687 2.115850 -0.918689 6 1 0 0.073555 3.200179 -0.903745 7 1 0 0.878277 1.941232 -2.924680 8 1 0 -1.290416 -0.554992 0.704331 9 6 0 0.567923 -2.039592 -0.505386 10 1 0 1.299844 -2.630611 -1.035065 11 1 0 0.064241 -2.591261 0.274657 12 6 0 1.952945 -0.506854 -2.647229 13 1 0 2.443406 0.052014 -3.431347 14 1 0 2.317054 -1.521373 -2.558351 15 16 0 -2.055027 0.046103 -1.920076 16 8 0 -1.176315 0.925166 -2.706595 17 8 0 -2.398629 -1.326651 -2.097738 18 6 0 0.990742 0.002972 -1.866336 19 6 0 0.300215 -0.756482 -0.790437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751346 0.000000 3 C 1.386875 2.402134 0.000000 4 H 2.155881 3.387823 1.090410 0.000000 5 C 2.419230 1.392380 1.410487 2.164899 0.000000 6 H 3.400434 2.160913 2.171017 2.493920 1.084439 7 H 3.829087 1.091770 3.397720 4.297114 2.166896 8 H 1.090467 3.837944 2.155409 2.493332 3.411641 9 C 2.460722 3.774748 3.661276 4.515085 4.204623 10 H 3.466850 4.232167 4.575149 5.489657 4.902663 11 H 2.728824 4.645740 4.032438 4.697887 4.856043 12 C 3.771520 2.458546 4.183727 5.261560 3.658281 13 H 4.640982 2.722624 4.830960 5.888601 4.021131 14 H 4.232242 3.467607 4.885576 5.946466 4.575222 15 S 2.328425 2.947863 2.834653 3.524007 3.136096 16 O 2.874493 1.922790 2.901138 3.742750 2.487340 17 O 2.992826 4.029906 3.934220 4.612361 4.401490 18 C 2.505512 1.487626 2.866562 3.952860 2.489168 19 C 1.479422 2.511245 2.478480 3.455093 2.883793 6 7 8 9 10 6 H 0.000000 7 H 2.513305 0.000000 8 H 4.306696 4.909591 0.000000 9 C 5.278095 4.668647 2.668497 0.000000 10 H 5.959793 4.964888 3.747418 1.079617 0.000000 11 H 5.910117 5.607308 2.483165 1.080046 1.801009 12 C 4.507098 2.687939 4.664189 2.975747 2.745170 13 H 4.681443 2.505092 5.604794 4.056292 3.774437 14 H 5.483070 3.767481 4.959116 2.746394 2.141384 15 S 3.938526 3.633870 2.798831 3.637490 4.382145 16 O 3.160400 2.302455 3.719987 4.083808 4.644236 17 O 5.294289 4.701170 3.110496 3.441555 4.063039 18 C 3.462649 2.211242 3.481858 2.490589 2.778905 19 C 3.964767 3.488096 2.192040 1.341377 2.138097 11 12 13 14 15 11 H 0.000000 12 C 4.055783 0.000000 13 H 5.136321 1.080614 0.000000 14 H 3.774356 1.081538 1.803783 0.000000 15 S 4.032844 4.110760 4.745510 4.688226 0.000000 16 O 4.774107 3.441871 3.793421 4.267454 1.470884 17 O 3.645987 4.462085 5.208121 4.742124 1.426211 18 C 3.488882 1.339982 2.135860 2.135794 3.046548 19 C 2.134601 2.498301 3.495903 2.788945 2.732652 16 17 18 19 16 O 0.000000 17 O 2.633522 0.000000 18 C 2.500523 3.648189 0.000000 19 C 2.946141 3.052521 1.486996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269590 -0.099940 1.456541 2 6 0 0.910151 1.390581 -0.532545 3 6 0 -0.214163 1.279641 1.587327 4 1 0 -0.743598 1.780497 2.398398 5 6 0 0.400205 2.053420 0.580703 6 1 0 0.338841 3.135815 0.606449 7 1 0 1.205636 1.941174 -1.427809 8 1 0 -0.822303 -0.701876 2.178552 9 6 0 1.109874 -2.074209 0.952065 10 1 0 1.871123 -2.620475 0.415720 11 1 0 0.637297 -2.659397 1.727129 12 6 0 2.408536 -0.449350 -1.175934 13 1 0 2.867523 0.142370 -1.954988 14 1 0 2.825857 -1.444048 -1.097564 15 16 0 -1.621857 -0.116094 -0.438895 16 8 0 -0.792074 0.815892 -1.217589 17 8 0 -1.892773 -1.503257 -0.629840 18 6 0 1.422023 0.001194 -0.388943 19 6 0 0.774316 -0.804276 0.680100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965130 1.0998219 0.9351599 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4885012222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000710 0.001347 0.008135 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953403825878E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265557 0.000299821 0.000279505 2 6 0.000544167 0.000247450 0.000408949 3 6 -0.000059594 -0.000344937 0.000149809 4 1 -0.000045771 0.000018783 -0.000025221 5 6 0.000156483 -0.000131981 -0.000412367 6 1 -0.000057622 0.000001874 -0.000044537 7 1 -0.000133824 -0.000054775 0.000000545 8 1 -0.000014372 -0.000002917 -0.000025730 9 6 -0.000010190 -0.000017888 0.000001162 10 1 0.000005132 0.000001509 0.000005074 11 1 -0.000004003 -0.000002811 -0.000002424 12 6 0.000004213 -0.000006720 -0.000034686 13 1 -0.000000392 -0.000000578 -0.000003635 14 1 0.000004896 0.000000919 0.000003130 15 16 0.000119177 -0.000038494 -0.000372278 16 8 -0.000433170 -0.000136678 0.000151096 17 8 -0.000055666 0.000040853 -0.000044870 18 6 -0.000192907 0.000064189 0.000020445 19 6 -0.000092114 0.000062379 -0.000053968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544167 RMS 0.000167505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847770 RMS 0.000144827 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06340 0.00199 0.00993 0.01097 0.01281 Eigenvalues --- 0.01691 0.01828 0.01931 0.01986 0.02114 Eigenvalues --- 0.02415 0.02896 0.03930 0.04293 0.04466 Eigenvalues --- 0.04589 0.06917 0.07891 0.08389 0.08536 Eigenvalues --- 0.08599 0.10165 0.10417 0.10676 0.10793 Eigenvalues --- 0.10894 0.13808 0.14820 0.14841 0.15821 Eigenvalues --- 0.18050 0.20280 0.26005 0.26405 0.26842 Eigenvalues --- 0.26903 0.27294 0.27930 0.27996 0.28061 Eigenvalues --- 0.31082 0.36811 0.37333 0.39279 0.45638 Eigenvalues --- 0.50336 0.56717 0.61945 0.75202 0.75969 Eigenvalues --- 0.78511 Eigenvectors required to have negative eigenvalues: R6 D6 D4 R17 D13 1 -0.76150 -0.20689 0.19648 0.18512 -0.18089 D3 D5 D19 D14 R9 1 0.17588 -0.16771 0.15552 -0.15264 -0.14597 RFO step: Lambda0=8.451395002D-06 Lambda=-5.94177619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324871 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62081 -0.00032 0.00000 0.00074 0.00074 2.62155 R2 2.06068 -0.00001 0.00000 -0.00005 -0.00005 2.06064 R3 2.79570 -0.00002 0.00000 0.00000 0.00000 2.79570 R4 2.63122 -0.00030 0.00000 0.00095 0.00095 2.63217 R5 2.06315 -0.00007 0.00000 -0.00008 -0.00008 2.06306 R6 3.63355 0.00046 0.00000 -0.00951 -0.00951 3.62404 R7 2.81121 -0.00011 0.00000 0.00013 0.00013 2.81134 R8 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R9 2.66543 0.00017 0.00000 -0.00094 -0.00094 2.66450 R10 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R11 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R12 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R13 2.53484 0.00002 0.00000 0.00000 0.00000 2.53484 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04381 0.00000 0.00000 0.00005 0.00005 2.04386 R16 2.53220 0.00003 0.00000 -0.00001 -0.00001 2.53219 R17 2.77957 -0.00026 0.00000 0.00120 0.00120 2.78077 R18 2.69515 -0.00002 0.00000 0.00019 0.00019 2.69533 R19 2.81001 0.00004 0.00000 -0.00003 -0.00003 2.80999 A1 2.10240 0.00002 0.00000 -0.00030 -0.00030 2.10209 A2 2.08849 0.00000 0.00000 -0.00052 -0.00052 2.08797 A3 2.02901 0.00001 0.00000 -0.00001 -0.00002 2.02899 A4 2.11142 -0.00004 0.00000 -0.00012 -0.00012 2.11129 A5 1.67389 0.00023 0.00000 -0.00072 -0.00072 1.67316 A6 2.08685 -0.00006 0.00000 -0.00034 -0.00034 2.08651 A7 1.66914 -0.00026 0.00000 -0.00056 -0.00056 1.66857 A8 2.04546 0.00011 0.00000 0.00030 0.00030 2.04576 A9 1.63069 -0.00001 0.00000 0.00189 0.00189 1.63259 A10 2.10325 0.00003 0.00000 -0.00015 -0.00015 2.10311 A11 2.08956 -0.00005 0.00000 -0.00025 -0.00025 2.08931 A12 2.08329 0.00002 0.00000 0.00030 0.00030 2.08358 A13 2.05892 0.00014 0.00000 -0.00022 -0.00022 2.05870 A14 2.11164 -0.00009 0.00000 -0.00045 -0.00045 2.11119 A15 2.10130 -0.00005 0.00000 0.00049 0.00049 2.10179 A16 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A17 2.15879 0.00000 0.00000 0.00003 0.00003 2.15883 A18 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A19 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A20 2.15557 0.00000 0.00000 0.00004 0.00004 2.15561 A21 2.15406 0.00000 0.00000 -0.00006 -0.00006 2.15400 A22 2.28175 -0.00001 0.00000 -0.00064 -0.00064 2.28111 A23 2.09461 0.00085 0.00000 0.00109 0.00109 2.09571 A24 2.10674 -0.00001 0.00000 0.00002 0.00002 2.10676 A25 2.01023 0.00000 0.00000 -0.00019 -0.00019 2.01004 A26 2.16613 0.00001 0.00000 0.00018 0.00018 2.16631 A27 2.11863 -0.00003 0.00000 0.00024 0.00024 2.11887 A28 2.01173 0.00004 0.00000 -0.00028 -0.00028 2.01145 A29 2.15271 -0.00001 0.00000 0.00004 0.00004 2.15275 D1 -0.02768 0.00001 0.00000 -0.00105 -0.00105 -0.02872 D2 -3.04087 0.00001 0.00000 -0.00015 -0.00015 -3.04103 D3 -2.78070 -0.00009 0.00000 0.00141 0.00141 -2.77929 D4 0.48929 -0.00008 0.00000 0.00231 0.00230 0.49160 D5 2.65268 0.00005 0.00000 -0.00301 -0.00301 2.64967 D6 -0.47280 0.00010 0.00000 -0.00345 -0.00345 -0.47625 D7 -0.11619 -0.00004 0.00000 -0.00060 -0.00060 -0.11679 D8 3.04151 0.00001 0.00000 -0.00104 -0.00104 3.04047 D9 2.91796 0.00001 0.00000 -0.00117 -0.00117 2.91679 D10 -0.06305 -0.00002 0.00000 0.00003 0.00003 -0.06301 D11 1.16900 0.00019 0.00000 -0.00003 -0.00003 1.16897 D12 -1.81201 0.00015 0.00000 0.00118 0.00118 -1.81083 D13 -0.53003 0.00007 0.00000 -0.00174 -0.00174 -0.53178 D14 2.77214 0.00003 0.00000 -0.00054 -0.00054 2.77160 D15 -1.11424 -0.00019 0.00000 -0.00725 -0.00725 -1.12149 D16 3.03939 -0.00014 0.00000 -0.00689 -0.00689 3.03250 D17 0.98383 -0.00022 0.00000 -0.00740 -0.00740 0.97644 D18 -2.61707 -0.00001 0.00000 -0.00032 -0.00032 -2.61740 D19 0.51150 -0.00005 0.00000 0.00044 0.00044 0.51195 D20 0.22950 0.00002 0.00000 -0.00094 -0.00094 0.22856 D21 -2.92511 -0.00003 0.00000 -0.00017 -0.00017 -2.92528 D22 1.94217 -0.00027 0.00000 -0.00054 -0.00054 1.94163 D23 -1.21244 -0.00031 0.00000 0.00023 0.00023 -1.21221 D24 0.02192 -0.00001 0.00000 0.00034 0.00034 0.02226 D25 3.00392 0.00002 0.00000 -0.00094 -0.00094 3.00298 D26 -2.99275 -0.00001 0.00000 0.00126 0.00126 -2.99149 D27 -0.01075 0.00002 0.00000 -0.00003 -0.00003 -0.01078 D28 -3.13190 0.00004 0.00000 -0.00022 -0.00022 -3.13212 D29 -0.00775 -0.00002 0.00000 0.00026 0.00026 -0.00749 D30 0.02013 0.00003 0.00000 -0.00033 -0.00033 0.01980 D31 -3.13890 -0.00002 0.00000 0.00014 0.00014 -3.13876 D32 -0.02226 -0.00003 0.00000 0.00068 0.00068 -0.02158 D33 3.13356 0.00002 0.00000 -0.00016 -0.00016 3.13340 D34 3.12153 -0.00003 0.00000 0.00060 0.00060 3.12213 D35 -0.00584 0.00002 0.00000 -0.00024 -0.00024 -0.00607 D36 -1.84895 -0.00016 0.00000 0.00390 0.00390 -1.84504 D37 -0.01494 -0.00007 0.00000 0.00199 0.00199 -0.01295 D38 -3.14007 -0.00001 0.00000 0.00153 0.00153 -3.13853 D39 3.11314 -0.00011 0.00000 0.00279 0.00279 3.11592 D40 -0.01199 -0.00006 0.00000 0.00233 0.00233 -0.00966 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.016138 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy= 1.255375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707170 0.009927 -0.023174 2 6 0 0.551998 1.415614 -2.024412 3 6 0 -0.577547 1.386041 0.095201 4 1 0 -1.080534 1.922036 0.900639 5 6 0 0.078149 2.115835 -0.917488 6 1 0 0.074849 3.200165 -0.902788 7 1 0 0.876315 1.940966 -2.924795 8 1 0 -1.291955 -0.554479 0.703830 9 6 0 0.568554 -2.038977 -0.503267 10 1 0 1.301017 -2.629931 -1.032240 11 1 0 0.065307 -2.590227 0.277337 12 6 0 1.950279 -0.507889 -2.648721 13 1 0 2.440006 0.050672 -3.433530 14 1 0 2.313866 -1.522664 -2.560338 15 16 0 -2.051895 0.044269 -1.920677 16 8 0 -1.174704 0.929777 -2.702841 17 8 0 -2.391866 -1.328441 -2.106278 18 6 0 0.989544 0.002522 -1.866408 19 6 0 0.299796 -0.756381 -0.789642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750711 0.000000 3 C 1.387264 2.401980 0.000000 4 H 2.156152 3.387853 1.090420 0.000000 5 C 2.418961 1.392883 1.409992 2.164645 0.000000 6 H 3.400425 2.161096 2.170864 2.494168 1.084434 7 H 3.828281 1.091726 3.397357 4.296925 2.167240 8 H 1.090441 3.837281 2.155556 2.493302 3.411222 9 C 2.460888 3.774699 3.660937 4.514429 4.204110 10 H 3.466970 4.232241 4.574730 5.488917 4.902129 11 H 2.729072 4.645608 4.032015 4.697018 4.855389 12 C 3.771427 2.458620 4.184016 5.261969 3.658684 13 H 4.640787 2.722729 4.831230 5.889077 4.021659 14 H 4.232339 3.467689 4.885972 5.946955 4.575594 15 S 2.325937 2.944759 2.835105 3.525532 3.136059 16 O 2.871468 1.917760 2.897208 3.738785 2.482713 17 O 2.994787 4.025279 3.937851 4.618088 4.401958 18 C 2.505276 1.487696 2.866673 3.953013 2.489415 19 C 1.479420 2.511139 2.478437 3.454892 2.883591 6 7 8 9 10 6 H 0.000000 7 H 2.513253 0.000000 8 H 4.306591 4.908722 0.000000 9 C 5.277497 4.668882 2.668765 0.000000 10 H 5.959049 4.965403 3.747658 1.079602 0.000000 11 H 5.909436 5.607414 2.483612 1.080035 1.800985 12 C 4.507237 2.688216 4.664102 2.975965 2.745471 13 H 4.681659 2.505424 5.604595 4.056527 3.774801 14 H 5.483228 3.767773 4.959246 2.746677 2.141725 15 S 3.939393 3.630444 2.797149 3.635342 4.379804 16 O 3.155350 2.297487 3.717818 4.085410 4.646679 17 O 5.295408 4.694678 3.115369 3.440725 4.060150 18 C 3.462680 2.211463 3.481610 2.490603 2.778967 19 C 3.964550 3.488113 2.192007 1.341378 2.138103 11 12 13 14 15 11 H 0.000000 12 C 4.055992 0.000000 13 H 5.136543 1.080624 0.000000 14 H 3.774666 1.081562 1.803819 0.000000 15 S 4.031673 4.105158 4.739825 4.682340 0.000000 16 O 4.775932 3.440252 3.791155 4.266719 1.471520 17 O 3.648482 4.452165 5.197166 4.731575 1.426310 18 C 3.488869 1.339979 2.135890 2.135780 3.042210 19 C 2.134578 2.498403 3.495994 2.789091 2.729603 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 C 2.498678 3.641831 0.000000 19 C 2.945778 3.050545 1.486980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270033 -0.096680 1.456921 2 6 0 0.904058 1.391181 -0.536616 3 6 0 -0.216433 1.283593 1.585278 4 1 0 -0.746144 1.785007 2.395837 5 6 0 0.395161 2.055967 0.576581 6 1 0 0.331909 3.138315 0.599388 7 1 0 1.196394 1.940267 -1.433784 8 1 0 -0.820741 -0.697904 2.181015 9 6 0 1.115811 -2.068258 0.958640 10 1 0 1.878429 -2.613870 0.423605 11 1 0 0.645932 -2.652227 1.736246 12 6 0 2.404945 -0.447350 -1.178451 13 1 0 2.860910 0.143200 -1.960177 14 1 0 2.824359 -1.441066 -1.098477 15 16 0 -1.619682 -0.122908 -0.437213 16 8 0 -0.794931 0.815506 -1.214731 17 8 0 -1.883675 -1.510932 -0.632289 18 6 0 1.419543 0.003353 -0.390167 19 6 0 0.775732 -0.800438 0.682465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953491 1.1017834 0.9365160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560843765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001016 -0.000211 -0.001411 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546323575E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004538 -0.000022476 -0.000018447 2 6 -0.000008317 0.000011997 -0.000022937 3 6 -0.000000529 0.000004192 0.000005437 4 1 -0.000004208 0.000000967 -0.000002219 5 6 0.000015670 -0.000006197 0.000021161 6 1 -0.000004313 0.000001722 -0.000003438 7 1 -0.000005571 -0.000003431 0.000001466 8 1 -0.000001209 0.000000727 -0.000002195 9 6 0.000001627 -0.000001032 0.000001670 10 1 -0.000000317 -0.000000175 0.000000216 11 1 0.000000507 0.000000083 -0.000000173 12 6 -0.000001046 -0.000000473 -0.000002504 13 1 0.000000264 0.000000158 -0.000000392 14 1 0.000000242 -0.000000631 0.000000159 15 16 -0.000056920 0.000017586 0.000003091 16 8 0.000043663 -0.000010416 -0.000011718 17 8 0.000019504 0.000001210 0.000017016 18 6 -0.000008244 0.000009538 0.000012853 19 6 0.000004659 -0.000003347 0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056920 RMS 0.000012738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050075 RMS 0.000011244 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06272 0.00173 0.01048 0.01127 0.01313 Eigenvalues --- 0.01694 0.01826 0.01931 0.01983 0.02120 Eigenvalues --- 0.02413 0.02897 0.03995 0.04384 0.04525 Eigenvalues --- 0.04606 0.06927 0.07903 0.08401 0.08537 Eigenvalues --- 0.08599 0.10174 0.10417 0.10676 0.10794 Eigenvalues --- 0.10893 0.13810 0.14824 0.14842 0.15824 Eigenvalues --- 0.18049 0.20432 0.26007 0.26406 0.26842 Eigenvalues --- 0.26903 0.27295 0.27930 0.28001 0.28063 Eigenvalues --- 0.31263 0.36832 0.37335 0.39289 0.45646 Eigenvalues --- 0.50333 0.56719 0.61994 0.75195 0.75963 Eigenvalues --- 0.78494 Eigenvectors required to have negative eigenvalues: R6 D6 D4 R17 D13 1 -0.76249 -0.21079 0.19666 0.18309 -0.18204 D5 D3 D19 D14 R9 1 -0.17311 0.17155 0.15315 -0.14596 -0.14312 RFO step: Lambda0=7.101780816D-09 Lambda=-1.62288689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047324 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 0.00002 0.00000 -0.00004 -0.00004 2.62151 R2 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R3 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79567 R4 2.63217 0.00000 0.00000 -0.00005 -0.00005 2.63212 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R6 3.62404 -0.00001 0.00000 0.00032 0.00032 3.62436 R7 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66450 0.00001 0.00000 0.00006 0.00006 2.66456 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R17 2.78077 0.00002 0.00000 0.00000 0.00000 2.78076 R18 2.69533 -0.00001 0.00000 0.00001 0.00001 2.69534 R19 2.80999 -0.00001 0.00000 -0.00001 -0.00001 2.80997 A1 2.10209 0.00000 0.00000 0.00005 0.00005 2.10214 A2 2.08797 0.00000 0.00000 -0.00003 -0.00003 2.08795 A3 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A4 2.11129 0.00002 0.00000 0.00006 0.00006 2.11135 A5 1.67316 -0.00001 0.00000 0.00022 0.00022 1.67339 A6 2.08651 -0.00001 0.00000 0.00000 0.00000 2.08651 A7 1.66857 0.00000 0.00000 -0.00017 -0.00017 1.66840 A8 2.04576 -0.00001 0.00000 0.00002 0.00002 2.04578 A9 1.63259 0.00001 0.00000 -0.00033 -0.00033 1.63226 A10 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A11 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A12 2.08358 0.00000 0.00000 -0.00003 -0.00003 2.08355 A13 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A14 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A15 2.10179 0.00001 0.00000 -0.00004 -0.00004 2.10175 A16 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A17 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A18 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A19 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A20 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A21 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A22 2.28111 0.00001 0.00000 -0.00005 -0.00005 2.28106 A23 2.09571 -0.00001 0.00000 0.00015 0.00015 2.09586 A24 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10675 A25 2.01004 0.00002 0.00000 0.00004 0.00004 2.01007 A26 2.16631 -0.00001 0.00000 -0.00002 -0.00002 2.16629 A27 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11886 A28 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A29 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 D1 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D2 -3.04103 0.00000 0.00000 0.00009 0.00009 -3.04093 D3 -2.77929 0.00000 0.00000 -0.00015 -0.00015 -2.77944 D4 0.49160 0.00000 0.00000 -0.00001 -0.00001 0.49159 D5 2.64967 0.00000 0.00000 -0.00044 -0.00044 2.64924 D6 -0.47625 -0.00001 0.00000 -0.00032 -0.00032 -0.47657 D7 -0.11679 0.00000 0.00000 -0.00054 -0.00054 -0.11733 D8 3.04047 0.00000 0.00000 -0.00043 -0.00043 3.04005 D9 2.91679 0.00000 0.00000 -0.00030 -0.00030 2.91649 D10 -0.06301 0.00000 0.00000 -0.00004 -0.00004 -0.06305 D11 1.16897 0.00000 0.00000 -0.00025 -0.00025 1.16873 D12 -1.81083 0.00001 0.00000 0.00001 0.00001 -1.81082 D13 -0.53178 0.00000 0.00000 0.00000 0.00000 -0.53178 D14 2.77160 0.00000 0.00000 0.00026 0.00026 2.77186 D15 -1.12149 0.00005 0.00000 0.00115 0.00115 -1.12034 D16 3.03250 0.00003 0.00000 0.00109 0.00109 3.03359 D17 0.97644 0.00004 0.00000 0.00113 0.00113 0.97757 D18 -2.61740 0.00000 0.00000 -0.00048 -0.00048 -2.61788 D19 0.51195 0.00000 0.00000 -0.00032 -0.00032 0.51163 D20 0.22856 0.00000 0.00000 -0.00018 -0.00018 0.22837 D21 -2.92528 0.00001 0.00000 -0.00003 -0.00003 -2.92531 D22 1.94163 0.00001 0.00000 -0.00055 -0.00055 1.94108 D23 -1.21221 0.00001 0.00000 -0.00039 -0.00039 -1.21260 D24 0.02226 0.00001 0.00000 0.00017 0.00017 0.02244 D25 3.00298 0.00000 0.00000 -0.00009 -0.00009 3.00289 D26 -2.99149 0.00001 0.00000 0.00031 0.00031 -2.99119 D27 -0.01078 0.00000 0.00000 0.00005 0.00005 -0.01073 D28 -3.13212 0.00000 0.00000 0.00011 0.00011 -3.13201 D29 -0.00749 0.00000 0.00000 -0.00002 -0.00002 -0.00751 D30 0.01980 0.00000 0.00000 0.00012 0.00012 0.01992 D31 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D32 -0.02158 0.00000 0.00000 0.00013 0.00013 -0.02146 D33 3.13340 0.00000 0.00000 -0.00005 -0.00005 3.13335 D34 3.12213 0.00000 0.00000 0.00013 0.00013 3.12225 D35 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D36 -1.84504 0.00005 0.00000 0.00052 0.00052 -1.84452 D37 -0.01295 0.00001 0.00000 0.00045 0.00045 -0.01250 D38 -3.13853 0.00000 0.00000 0.00057 0.00057 -3.13796 D39 3.11592 0.00001 0.00000 0.00062 0.00062 3.11654 D40 -0.00966 0.00000 0.00000 0.00073 0.00073 -0.00893 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-7.759347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4794 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9178 -DE/DX = 0.0 ! ! R7 R(2,18) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0796 -DE/DX = 0.0 ! ! R12 R(9,11) 1.08 -DE/DX = 0.0 ! ! R13 R(9,19) 1.3414 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0806 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,18) 1.34 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4263 -DE/DX = 0.0 ! ! R19 R(18,19) 1.487 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.4411 -DE/DX = 0.0 ! ! A2 A(3,1,19) 119.6319 -DE/DX = 0.0 ! ! A3 A(8,1,19) 116.2526 -DE/DX = 0.0 ! ! A4 A(5,2,7) 120.9683 -DE/DX = 0.0 ! ! A5 A(5,2,16) 95.8652 -DE/DX = 0.0 ! ! A6 A(5,2,18) 119.5482 -DE/DX = 0.0 ! ! A7 A(7,2,16) 95.6022 -DE/DX = 0.0 ! ! A8 A(7,2,18) 117.2132 -DE/DX = 0.0 ! ! A9 A(16,2,18) 93.5402 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4992 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.7089 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3804 -DE/DX = 0.0 ! ! A13 A(2,5,3) 117.9548 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.9622 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.4235 -DE/DX = 0.0 ! ! A16 A(10,9,11) 113.009 -DE/DX = 0.0 ! ! A17 A(10,9,19) 123.6917 -DE/DX = 0.0 ! ! A18 A(11,9,19) 123.297 -DE/DX = 0.0 ! ! A19 A(13,12,14) 113.0771 -DE/DX = 0.0 ! ! A20 A(13,12,18) 123.5074 -DE/DX = 0.0 ! ! A21 A(14,12,18) 123.4153 -DE/DX = 0.0 ! ! A22 A(16,15,17) 130.698 -DE/DX = 0.0 ! ! A23 A(2,16,15) 120.0752 -DE/DX = 0.0 ! ! A24 A(2,18,12) 120.7086 -DE/DX = 0.0 ! ! A25 A(2,18,19) 115.1667 -DE/DX = 0.0 ! ! A26 A(12,18,19) 124.1207 -DE/DX = 0.0 ! ! A27 A(1,19,9) 121.4025 -DE/DX = 0.0 ! ! A28 A(1,19,18) 115.2475 -DE/DX = 0.0 ! ! A29 A(9,19,18) 123.3436 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -1.6458 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.238 -DE/DX = 0.0 ! ! D3 D(19,1,3,4) -159.2414 -DE/DX = 0.0 ! ! D4 D(19,1,3,5) 28.1664 -DE/DX = 0.0 ! ! D5 D(3,1,19,9) 151.8151 -DE/DX = 0.0 ! ! D6 D(3,1,19,18) -27.2871 -DE/DX = 0.0 ! ! D7 D(8,1,19,9) -6.6915 -DE/DX = 0.0 ! ! D8 D(8,1,19,18) 174.2063 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.1198 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.6105 -DE/DX = 0.0 ! ! D11 D(16,2,5,3) 66.9773 -DE/DX = 0.0 ! ! D12 D(16,2,5,6) -103.753 -DE/DX = 0.0 ! ! D13 D(18,2,5,3) -30.4685 -DE/DX = 0.0 ! ! D14 D(18,2,5,6) 158.8012 -DE/DX = 0.0 ! ! D15 D(5,2,16,15) -64.2566 -DE/DX = 0.0 ! ! D16 D(7,2,16,15) 173.7494 -DE/DX = 0.0 ! ! D17 D(18,2,16,15) 55.9457 -DE/DX = 0.0 ! ! D18 D(5,2,18,12) -149.9658 -DE/DX = 0.0 ! ! D19 D(5,2,18,19) 29.3324 -DE/DX = 0.0 ! ! D20 D(7,2,18,12) 13.0955 -DE/DX = 0.0 ! ! D21 D(7,2,18,19) -167.6063 -DE/DX = 0.0 ! ! D22 D(16,2,18,12) 111.2472 -DE/DX = 0.0 ! ! D23 D(16,2,18,19) -69.4546 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2756 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 172.0579 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -171.3999 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.6176 -DE/DX = 0.0 ! ! D28 D(10,9,19,1) -179.4572 -DE/DX = 0.0 ! ! D29 D(10,9,19,18) -0.4292 -DE/DX = 0.0 ! ! D30 D(11,9,19,1) 1.1345 -DE/DX = 0.0 ! ! D31 D(11,9,19,18) -179.8376 -DE/DX = 0.0 ! ! D32 D(13,12,18,2) -1.2367 -DE/DX = 0.0 ! ! D33 D(13,12,18,19) 179.5306 -DE/DX = 0.0 ! ! D34 D(14,12,18,2) 178.8848 -DE/DX = 0.0 ! ! D35 D(14,12,18,19) -0.3479 -DE/DX = 0.0 ! ! D36 D(17,15,16,2) -105.7132 -DE/DX = 0.0001 ! ! D37 D(2,18,19,1) -0.7419 -DE/DX = 0.0 ! ! D38 D(2,18,19,9) -179.8247 -DE/DX = 0.0 ! ! D39 D(12,18,19,1) 178.5292 -DE/DX = 0.0 ! ! D40 D(12,18,19,9) -0.5535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707170 0.009927 -0.023174 2 6 0 0.551998 1.415614 -2.024412 3 6 0 -0.577547 1.386041 0.095201 4 1 0 -1.080534 1.922036 0.900639 5 6 0 0.078149 2.115835 -0.917488 6 1 0 0.074849 3.200165 -0.902788 7 1 0 0.876315 1.940966 -2.924795 8 1 0 -1.291955 -0.554479 0.703830 9 6 0 0.568554 -2.038977 -0.503267 10 1 0 1.301017 -2.629931 -1.032240 11 1 0 0.065307 -2.590227 0.277337 12 6 0 1.950279 -0.507889 -2.648721 13 1 0 2.440006 0.050672 -3.433530 14 1 0 2.313866 -1.522664 -2.560338 15 16 0 -2.051895 0.044269 -1.920677 16 8 0 -1.174704 0.929777 -2.702841 17 8 0 -2.391866 -1.328441 -2.106278 18 6 0 0.989544 0.002522 -1.866408 19 6 0 0.299796 -0.756381 -0.789642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750711 0.000000 3 C 1.387264 2.401980 0.000000 4 H 2.156152 3.387853 1.090420 0.000000 5 C 2.418961 1.392883 1.409992 2.164645 0.000000 6 H 3.400425 2.161096 2.170864 2.494168 1.084434 7 H 3.828281 1.091726 3.397357 4.296925 2.167240 8 H 1.090441 3.837281 2.155556 2.493302 3.411222 9 C 2.460888 3.774699 3.660937 4.514429 4.204110 10 H 3.466970 4.232241 4.574730 5.488917 4.902129 11 H 2.729072 4.645608 4.032015 4.697018 4.855389 12 C 3.771427 2.458620 4.184016 5.261969 3.658684 13 H 4.640787 2.722729 4.831230 5.889077 4.021659 14 H 4.232339 3.467689 4.885972 5.946955 4.575594 15 S 2.325937 2.944759 2.835105 3.525532 3.136059 16 O 2.871468 1.917760 2.897208 3.738785 2.482713 17 O 2.994787 4.025279 3.937851 4.618088 4.401958 18 C 2.505276 1.487696 2.866673 3.953013 2.489415 19 C 1.479420 2.511139 2.478437 3.454892 2.883591 6 7 8 9 10 6 H 0.000000 7 H 2.513253 0.000000 8 H 4.306591 4.908722 0.000000 9 C 5.277497 4.668882 2.668765 0.000000 10 H 5.959049 4.965403 3.747658 1.079602 0.000000 11 H 5.909436 5.607414 2.483612 1.080035 1.800985 12 C 4.507237 2.688216 4.664102 2.975965 2.745471 13 H 4.681659 2.505424 5.604595 4.056527 3.774801 14 H 5.483228 3.767773 4.959246 2.746677 2.141725 15 S 3.939393 3.630444 2.797149 3.635342 4.379804 16 O 3.155350 2.297487 3.717818 4.085410 4.646679 17 O 5.295408 4.694678 3.115369 3.440725 4.060150 18 C 3.462680 2.211463 3.481610 2.490603 2.778967 19 C 3.964550 3.488113 2.192007 1.341378 2.138103 11 12 13 14 15 11 H 0.000000 12 C 4.055992 0.000000 13 H 5.136543 1.080624 0.000000 14 H 3.774666 1.081562 1.803819 0.000000 15 S 4.031673 4.105158 4.739825 4.682340 0.000000 16 O 4.775932 3.440252 3.791155 4.266719 1.471520 17 O 3.648482 4.452165 5.197166 4.731575 1.426310 18 C 3.488869 1.339979 2.135890 2.135780 3.042210 19 C 2.134578 2.498403 3.495994 2.789091 2.729603 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 C 2.498678 3.641831 0.000000 19 C 2.945778 3.050545 1.486980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270033 -0.096680 1.456921 2 6 0 0.904058 1.391181 -0.536616 3 6 0 -0.216433 1.283593 1.585278 4 1 0 -0.746144 1.785007 2.395837 5 6 0 0.395161 2.055967 0.576581 6 1 0 0.331909 3.138315 0.599388 7 1 0 1.196394 1.940267 -1.433784 8 1 0 -0.820741 -0.697904 2.181015 9 6 0 1.115811 -2.068258 0.958640 10 1 0 1.878429 -2.613870 0.423605 11 1 0 0.645932 -2.652227 1.736246 12 6 0 2.404945 -0.447350 -1.178451 13 1 0 2.860910 0.143200 -1.960177 14 1 0 2.824359 -1.441066 -1.098477 15 16 0 -1.619682 -0.122908 -0.437213 16 8 0 -0.794931 0.815506 -1.214731 17 8 0 -1.883675 -1.510932 -0.632289 18 6 0 1.419543 0.003353 -0.390167 19 6 0 0.775732 -0.800438 0.682465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953491 1.1017834 0.9365160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.13611 -0.25189 -0.18785 0.16746 -0.33900 2 1PX 0.00153 -0.06304 -0.05365 -0.03929 -0.04865 3 1PY 0.01135 -0.07118 -0.01111 0.16975 0.05831 4 1PZ -0.05515 0.04930 0.02278 0.03350 0.00312 5 2 C 1S 0.08539 -0.30686 -0.16307 0.07357 0.37934 6 1PX -0.02479 0.03350 -0.03792 -0.08464 0.03943 7 1PY -0.03189 0.05135 0.02828 0.11772 -0.01503 8 1PZ 0.02668 -0.07937 -0.05413 0.10503 0.00061 9 3 C 1S 0.09748 -0.28300 -0.16293 0.39603 -0.11292 10 1PX 0.00428 -0.03991 -0.03122 0.01928 0.03167 11 1PY -0.03262 0.04342 0.03447 0.00728 0.12222 12 1PZ -0.03770 0.08729 0.03376 -0.06433 -0.04838 13 4 H 1S 0.02570 -0.08305 -0.04976 0.15431 -0.04953 14 5 C 1S 0.07805 -0.28537 -0.14945 0.33861 0.18679 15 1PX -0.00907 0.00762 -0.01283 -0.05063 0.06060 16 1PY -0.04382 0.11363 0.05612 -0.06449 -0.01352 17 1PZ -0.00470 0.01949 -0.00361 0.05455 -0.11475 18 6 H 1S 0.01823 -0.08179 -0.04335 0.12603 0.07647 19 7 H 1S 0.02077 -0.09666 -0.05227 0.00666 0.17538 20 8 H 1S 0.04510 -0.06917 -0.06749 0.04976 -0.16007 21 9 C 1S 0.04182 -0.10382 -0.14574 -0.28322 -0.36016 22 1PX -0.01340 0.01272 0.01487 -0.00354 0.05868 23 1PY 0.02799 -0.06513 -0.07024 -0.08493 -0.10817 24 1PZ -0.00765 0.01557 0.01753 0.04938 -0.00805 25 10 H 1S 0.01222 -0.03655 -0.05412 -0.13036 -0.11568 26 11 H 1S 0.01455 -0.03216 -0.04944 -0.09147 -0.15500 27 12 C 1S 0.02798 -0.12916 -0.14406 -0.36940 0.27126 28 1PX -0.01889 0.05781 0.04950 0.08633 -0.05891 29 1PY 0.00559 -0.02884 -0.01943 -0.01336 0.08021 30 1PZ 0.01252 -0.04589 -0.04696 -0.07872 0.02171 31 13 H 1S 0.00802 -0.04388 -0.04805 -0.13013 0.12842 32 14 H 1S 0.00939 -0.04274 -0.05454 -0.15694 0.07425 33 15 S 1S 0.61124 0.09350 0.11891 -0.00068 -0.01379 34 1PX 0.10415 -0.14128 0.14524 -0.02206 -0.02978 35 1PY -0.13453 -0.27105 0.30288 -0.02930 -0.03420 36 1PZ -0.12879 -0.01763 -0.14966 0.05174 -0.03988 37 1D 0 -0.03976 -0.02147 0.01108 -0.00167 -0.00920 38 1D+1 -0.02005 0.00940 -0.03635 0.00885 -0.00192 39 1D-1 -0.01503 0.02120 -0.04639 0.00979 0.00683 40 1D+2 -0.05949 -0.04306 0.01938 -0.00414 -0.00794 41 1D-2 0.05840 0.00228 0.02859 -0.00221 0.00451 42 16 O 1S 0.37410 -0.27272 0.59725 -0.10085 0.01967 43 1PX -0.09385 -0.01981 -0.13293 0.02330 0.05902 44 1PY -0.16060 0.01288 -0.12034 0.03727 0.02315 45 1PZ 0.11544 -0.08210 0.09271 0.00980 0.00273 46 17 O 1S 0.47362 0.42973 -0.33871 0.05224 0.09464 47 1PX 0.07197 0.01596 -0.00636 -0.00252 -0.00486 48 1PY 0.25708 0.15234 -0.07577 0.01191 0.02035 49 1PZ 0.02077 0.02014 -0.03889 0.01027 -0.00905 50 18 C 1S 0.09649 -0.29667 -0.24439 -0.34320 0.25809 51 1PX -0.03863 0.04823 -0.00092 -0.09981 0.08184 52 1PY 0.00443 -0.03582 0.00904 0.13134 0.13760 53 1PZ 0.01847 -0.03498 -0.02842 0.05443 -0.14821 54 19 C 1S 0.12212 -0.26229 -0.25384 -0.26364 -0.35631 55 1PX -0.03358 0.00491 -0.00989 -0.11109 0.06798 56 1PY 0.03010 -0.07157 -0.01763 0.11343 0.12592 57 1PZ -0.01257 0.01810 0.00651 0.07665 -0.13459 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.26477 -0.26036 0.27562 0.04578 -0.13654 2 1PX -0.06610 -0.04448 -0.12055 -0.06011 -0.12136 3 1PY 0.15828 0.10312 -0.05329 -0.10345 0.22558 4 1PZ 0.07077 0.06081 0.16311 -0.06812 0.08524 5 2 C 1S -0.33548 -0.18360 0.25068 0.03587 0.13539 6 1PX 0.05830 -0.05445 0.02303 0.03275 0.13163 7 1PY -0.12477 0.14173 0.12677 0.11894 -0.20576 8 1PZ -0.05983 0.06642 -0.16675 0.07619 -0.11318 9 3 C 1S 0.29885 0.26219 -0.04299 -0.15153 0.21146 10 1PX -0.07645 0.01659 -0.08195 0.01037 -0.11083 11 1PY -0.13487 0.25070 -0.19085 -0.00721 -0.01515 12 1PZ 0.09307 -0.02104 0.09149 -0.08067 0.13665 13 4 H 1S 0.15838 0.17143 -0.00712 -0.11079 0.18938 14 5 C 1S -0.24211 0.32343 -0.10590 0.11446 -0.23691 15 1PX -0.09564 -0.09875 0.06959 0.05354 -0.02412 16 1PY -0.02683 0.08067 0.00917 0.05517 -0.13162 17 1PZ 0.19834 0.16183 -0.17874 -0.08840 0.07248 18 6 H 1S -0.11856 0.19701 -0.04712 0.08140 -0.18725 19 7 H 1S -0.14883 -0.07830 0.24035 0.01710 0.07501 20 8 H 1S 0.11427 -0.11198 0.24350 0.04732 -0.06639 21 9 C 1S -0.31329 0.32634 0.18660 -0.00414 0.24495 22 1PX 0.01841 0.05536 -0.03906 -0.02798 0.09300 23 1PY -0.03381 -0.06703 -0.13306 -0.01893 -0.20268 24 1PZ 0.00027 -0.01788 0.10712 0.02077 0.00355 25 10 H 1S -0.12193 0.20297 0.08701 -0.00995 0.20652 26 11 H 1S -0.13801 0.15017 0.18448 0.01925 0.16162 27 12 C 1S 0.37682 0.25397 0.17506 0.10575 -0.22434 28 1PX -0.01630 0.06089 0.11027 0.06740 -0.15776 29 1PY 0.00807 -0.06980 0.04443 -0.01537 0.12668 30 1PZ 0.01199 -0.02088 -0.14256 -0.05521 0.09111 31 13 H 1S 0.16669 0.11900 0.18435 0.08560 -0.14787 32 14 H 1S 0.16066 0.17272 0.08385 0.07091 -0.19839 33 15 S 1S 0.04866 -0.00917 -0.07794 0.48627 0.16509 34 1PX 0.00662 -0.04612 -0.00326 0.00178 -0.02100 35 1PY 0.02472 0.02006 -0.01872 0.05943 0.01557 36 1PZ 0.02892 -0.06765 0.04454 0.06967 -0.00792 37 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 38 1D+1 0.00058 -0.00780 0.00485 0.00258 -0.00359 39 1D-1 -0.00381 -0.00579 0.00431 -0.00639 0.00473 40 1D+2 0.00292 -0.01172 -0.00242 0.00997 0.00393 41 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 42 16 O 1S -0.05037 0.05074 0.13599 -0.46260 -0.15592 43 1PX -0.06770 -0.08122 0.09723 -0.18352 -0.01981 44 1PY -0.04202 0.00065 0.08558 -0.16090 -0.08163 45 1PZ -0.00736 -0.02125 -0.03074 0.16090 0.04599 46 17 O 1S -0.05657 0.04163 0.08327 -0.46896 -0.14907 47 1PX -0.00089 -0.01636 -0.00750 0.04845 0.00604 48 1PY 0.00396 0.00394 -0.03589 0.22334 0.09508 49 1PZ 0.00642 -0.01891 0.01485 0.05233 0.00178 50 18 C 1S 0.11448 -0.15045 -0.23552 -0.10155 0.18762 51 1PX 0.15804 0.17221 0.10651 0.04910 -0.04389 52 1PY -0.10566 -0.14114 0.17708 0.00790 0.17911 53 1PZ -0.11524 -0.08502 -0.21671 -0.03617 -0.06280 54 19 C 1S -0.14362 -0.12558 -0.21658 -0.03479 -0.20510 55 1PX -0.04411 0.13565 -0.14326 -0.08781 0.13440 56 1PY 0.15777 -0.24446 -0.14871 -0.02411 -0.07258 57 1PZ -0.02112 0.00201 0.22564 0.04801 -0.10412 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 1 1 C 1S 0.02500 -0.03181 -0.19432 0.00666 0.01784 2 1PX -0.08850 0.18960 0.13244 -0.20743 0.09509 3 1PY -0.22088 -0.18529 0.05534 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1.12471 30 1PZ 1.04505 31 13 H 1S 0.84340 32 14 H 1S 0.83887 33 15 S 1S 1.88223 34 1PX 0.81772 35 1PY 0.79131 36 1PZ 0.86882 37 1D 0 0.06629 38 1D+1 0.02979 39 1D-1 0.09135 40 1D+2 0.12355 41 1D-2 0.15899 42 16 O 1S 1.88944 43 1PX 1.51468 44 1PY 1.55299 45 1PZ 1.65367 46 17 O 1S 1.87500 47 1PX 1.59866 48 1PY 1.44904 49 1PZ 1.68971 50 18 C 1S 1.10025 51 1PX 0.97748 52 1PY 0.96961 53 1PZ 0.97455 54 19 C 1S 1.08381 55 1PX 0.94749 56 1PY 0.95044 57 1PZ 0.94874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863389 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339668 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833279 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832249 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358028 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841045 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838985 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319841 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838870 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830034 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610771 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612414 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021898 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.930474 Mulliken charges: 1 1 C -0.345802 2 C 0.122700 3 C -0.005724 4 H 0.136611 5 C -0.339668 6 H 0.166721 7 H 0.143172 8 H 0.167751 9 C -0.358028 10 H 0.158955 11 H 0.161015 12 C -0.319841 13 H 0.156600 14 H 0.161130 15 S 1.169966 16 O -0.610771 17 O -0.612414 18 C -0.021898 19 C 0.069526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178051 2 C 0.265872 3 C 0.130887 5 C -0.172948 9 C -0.038058 12 C -0.002112 15 S 1.169966 16 O -0.610771 17 O -0.612414 18 C -0.021898 19 C 0.069526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6180 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560843765D+02 E-N=-6.274456749634D+02 KE=-3.453935014815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927412 2 O -1.107211 -1.027355 3 O -1.071309 -0.931065 4 O -1.014357 -1.021951 5 O -0.990065 -1.003304 6 O -0.899029 -0.909159 7 O -0.848109 -0.862476 8 O -0.772129 -0.773499 9 O -0.748554 -0.638221 10 O -0.716592 -0.719270 11 O -0.633583 -0.629355 12 O -0.607327 -0.580559 13 O -0.601212 -0.604248 14 O -0.586710 -0.497802 15 O -0.546546 -0.405711 16 O -0.539339 -0.464951 17 O -0.525065 -0.511727 18 O -0.518674 -0.434616 19 O -0.510349 -0.528869 20 O -0.490999 -0.485152 21 O -0.471888 -0.380349 22 O -0.454007 -0.435131 23 O -0.443495 -0.394768 24 O -0.433310 -0.382379 25 O -0.426193 -0.355223 26 O -0.402680 -0.386072 27 O -0.369119 -0.361199 28 O -0.350103 -0.281366 29 O -0.307675 -0.336487 30 V -0.030767 -0.281967 31 V -0.015046 -0.177778 32 V 0.022362 -0.140650 33 V 0.028373 -0.245193 34 V 0.044696 -0.247375 35 V 0.084176 -0.212024 36 V 0.101590 -0.067979 37 V 0.133924 -0.221188 38 V 0.138722 -0.224538 39 V 0.152064 -0.239691 40 V 0.166336 -0.180797 41 V 0.173048 -0.214222 42 V 0.188413 -0.249060 43 V 0.195929 -0.212905 44 V 0.208023 -0.209974 45 V 0.209864 -0.234115 46 V 0.211685 -0.217239 47 V 0.214678 -0.225404 48 V 0.219732 -0.241910 49 V 0.222771 -0.243473 50 V 0.227001 -0.244647 51 V 0.228407 -0.232261 52 V 0.238934 -0.253145 53 V 0.275054 -0.067955 54 V 0.285034 -0.126675 55 V 0.290431 -0.107177 56 V 0.297718 -0.108777 57 V 0.326595 -0.045367 Total kinetic energy from orbitals=-3.453935014815D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7071698516 ,0.0099274643,-0.023174278|C,0.5519984153,1.415613588,-2.0244117144|C, -0.577547391,1.3860406342,0.0952013694|H,-1.0805344766,1.9220358013,0. 9006387243|C,0.0781491952,2.1158352793,-0.9174876924|H,0.0748489349,3. 2001650064,-0.9027877254|H,0.876315229,1.9409659656,-2.9247947914|H,-1 .2919550224,-0.5544787886,0.7038295182|C,0.5685535453,-2.0389769818,-0 .5032671084|H,1.3010170153,-2.6299305241,-1.0322400188|H,0.0653074855, -2.590227479,0.2773370054|C,1.9502789186,-0.5078888728,-2.6487213537|H ,2.4400056798,0.0506718053,-3.4335304356|H,2.313865858,-1.5226639914,- 2.5603381685|S,-2.0518949669,0.0442686422,-1.9206774963|O,-1.174703865 1,0.9297774005,-2.7028412852|O,-2.3918656863,-1.3284411564,-2.10627785 64|C,0.9895442375,0.0025216729,-1.8664084603|C,0.2997962956,-0.7563807 459,-0.7896422325||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095355|RMS D=8.931e-009|RMSF=1.274e-005|Dipole=0.2648803,0.4140303,0.5816508|PG=C 01 [X(C8H8O2S1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 12:48:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7071698516,0.0099274643,-0.023174278 C,0,0.5519984153,1.415613588,-2.0244117144 C,0,-0.577547391,1.3860406342,0.0952013694 H,0,-1.0805344766,1.9220358013,0.9006387243 C,0,0.0781491952,2.1158352793,-0.9174876924 H,0,0.0748489349,3.2001650064,-0.9027877254 H,0,0.876315229,1.9409659656,-2.9247947914 H,0,-1.2919550224,-0.5544787886,0.7038295182 C,0,0.5685535453,-2.0389769818,-0.5032671084 H,0,1.3010170153,-2.6299305241,-1.0322400188 H,0,0.0653074855,-2.590227479,0.2773370054 C,0,1.9502789186,-0.5078888728,-2.6487213537 H,0,2.4400056798,0.0506718053,-3.4335304356 H,0,2.313865858,-1.5226639914,-2.5603381685 S,0,-2.0518949669,0.0442686422,-1.9206774963 O,0,-1.1747038651,0.9297774005,-2.7028412852 O,0,-2.3918656863,-1.3284411564,-2.1062778564 C,0,0.9895442375,0.0025216729,-1.8664084603 C,0,0.2997962956,-0.7563807459,-0.7896422325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0796 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.08 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.34 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.487 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.4411 calculate D2E/DX2 analytically ! ! A2 A(3,1,19) 119.6319 calculate D2E/DX2 analytically ! ! A3 A(8,1,19) 116.2526 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 120.9683 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 95.8652 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 119.5482 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 95.6022 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 117.2132 calculate D2E/DX2 analytically ! ! A9 A(16,2,18) 93.5402 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.4992 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.7089 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3804 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 117.9548 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.9622 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.4235 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 113.009 calculate D2E/DX2 analytically ! ! A17 A(10,9,19) 123.6917 calculate D2E/DX2 analytically ! ! A18 A(11,9,19) 123.297 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 113.0771 calculate D2E/DX2 analytically ! ! A20 A(13,12,18) 123.5074 calculate D2E/DX2 analytically ! ! A21 A(14,12,18) 123.4153 calculate D2E/DX2 analytically ! ! A22 A(16,15,17) 130.698 calculate D2E/DX2 analytically ! ! A23 A(2,16,15) 120.0752 calculate D2E/DX2 analytically ! ! A24 A(2,18,12) 120.7086 calculate D2E/DX2 analytically ! ! A25 A(2,18,19) 115.1667 calculate D2E/DX2 analytically ! ! A26 A(12,18,19) 124.1207 calculate D2E/DX2 analytically ! ! A27 A(1,19,9) 121.4025 calculate D2E/DX2 analytically ! ! A28 A(1,19,18) 115.2475 calculate D2E/DX2 analytically ! ! A29 A(9,19,18) 123.3436 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.6458 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.238 calculate D2E/DX2 analytically ! ! D3 D(19,1,3,4) -159.2414 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,5) 28.1664 calculate D2E/DX2 analytically ! ! D5 D(3,1,19,9) 151.8151 calculate D2E/DX2 analytically ! ! D6 D(3,1,19,18) -27.2871 calculate D2E/DX2 analytically ! ! D7 D(8,1,19,9) -6.6915 calculate D2E/DX2 analytically ! ! D8 D(8,1,19,18) 174.2063 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.1198 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.6105 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,3) 66.9773 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,6) -103.753 calculate D2E/DX2 analytically ! ! D13 D(18,2,5,3) -30.4685 calculate D2E/DX2 analytically ! ! D14 D(18,2,5,6) 158.8012 calculate D2E/DX2 analytically ! ! D15 D(5,2,16,15) -64.2566 calculate D2E/DX2 analytically ! ! D16 D(7,2,16,15) 173.7494 calculate D2E/DX2 analytically ! ! D17 D(18,2,16,15) 55.9457 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,12) -149.9658 calculate D2E/DX2 analytically ! ! D19 D(5,2,18,19) 29.3324 calculate D2E/DX2 analytically ! ! D20 D(7,2,18,12) 13.0955 calculate D2E/DX2 analytically ! ! D21 D(7,2,18,19) -167.6063 calculate D2E/DX2 analytically ! ! D22 D(16,2,18,12) 111.2472 calculate D2E/DX2 analytically ! ! D23 D(16,2,18,19) -69.4546 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 1.2756 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 172.0579 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -171.3999 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.6176 calculate D2E/DX2 analytically ! ! D28 D(10,9,19,1) -179.4572 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,18) -0.4292 calculate D2E/DX2 analytically ! ! D30 D(11,9,19,1) 1.1345 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,18) -179.8376 calculate D2E/DX2 analytically ! ! D32 D(13,12,18,2) -1.2367 calculate D2E/DX2 analytically ! ! D33 D(13,12,18,19) 179.5306 calculate D2E/DX2 analytically ! ! D34 D(14,12,18,2) 178.8848 calculate D2E/DX2 analytically ! ! D35 D(14,12,18,19) -0.3479 calculate D2E/DX2 analytically ! ! D36 D(17,15,16,2) -105.7132 calculate D2E/DX2 analytically ! ! D37 D(2,18,19,1) -0.7419 calculate D2E/DX2 analytically ! ! D38 D(2,18,19,9) -179.8247 calculate D2E/DX2 analytically ! ! D39 D(12,18,19,1) 178.5292 calculate D2E/DX2 analytically ! ! D40 D(12,18,19,9) -0.5535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707170 0.009927 -0.023174 2 6 0 0.551998 1.415614 -2.024412 3 6 0 -0.577547 1.386041 0.095201 4 1 0 -1.080534 1.922036 0.900639 5 6 0 0.078149 2.115835 -0.917488 6 1 0 0.074849 3.200165 -0.902788 7 1 0 0.876315 1.940966 -2.924795 8 1 0 -1.291955 -0.554479 0.703830 9 6 0 0.568554 -2.038977 -0.503267 10 1 0 1.301017 -2.629931 -1.032240 11 1 0 0.065307 -2.590227 0.277337 12 6 0 1.950279 -0.507889 -2.648721 13 1 0 2.440006 0.050672 -3.433530 14 1 0 2.313866 -1.522664 -2.560338 15 16 0 -2.051895 0.044269 -1.920677 16 8 0 -1.174704 0.929777 -2.702841 17 8 0 -2.391866 -1.328441 -2.106278 18 6 0 0.989544 0.002522 -1.866408 19 6 0 0.299796 -0.756381 -0.789642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750711 0.000000 3 C 1.387264 2.401980 0.000000 4 H 2.156152 3.387853 1.090420 0.000000 5 C 2.418961 1.392883 1.409992 2.164645 0.000000 6 H 3.400425 2.161096 2.170864 2.494168 1.084434 7 H 3.828281 1.091726 3.397357 4.296925 2.167240 8 H 1.090441 3.837281 2.155556 2.493302 3.411222 9 C 2.460888 3.774699 3.660937 4.514429 4.204110 10 H 3.466970 4.232241 4.574730 5.488917 4.902129 11 H 2.729072 4.645608 4.032015 4.697018 4.855389 12 C 3.771427 2.458620 4.184016 5.261969 3.658684 13 H 4.640787 2.722729 4.831230 5.889077 4.021659 14 H 4.232339 3.467689 4.885972 5.946955 4.575594 15 S 2.325937 2.944759 2.835105 3.525532 3.136059 16 O 2.871468 1.917760 2.897208 3.738785 2.482713 17 O 2.994787 4.025279 3.937851 4.618088 4.401958 18 C 2.505276 1.487696 2.866673 3.953013 2.489415 19 C 1.479420 2.511139 2.478437 3.454892 2.883591 6 7 8 9 10 6 H 0.000000 7 H 2.513253 0.000000 8 H 4.306591 4.908722 0.000000 9 C 5.277497 4.668882 2.668765 0.000000 10 H 5.959049 4.965403 3.747658 1.079602 0.000000 11 H 5.909436 5.607414 2.483612 1.080035 1.800985 12 C 4.507237 2.688216 4.664102 2.975965 2.745471 13 H 4.681659 2.505424 5.604595 4.056527 3.774801 14 H 5.483228 3.767773 4.959246 2.746677 2.141725 15 S 3.939393 3.630444 2.797149 3.635342 4.379804 16 O 3.155350 2.297487 3.717818 4.085410 4.646679 17 O 5.295408 4.694678 3.115369 3.440725 4.060150 18 C 3.462680 2.211463 3.481610 2.490603 2.778967 19 C 3.964550 3.488113 2.192007 1.341378 2.138103 11 12 13 14 15 11 H 0.000000 12 C 4.055992 0.000000 13 H 5.136543 1.080624 0.000000 14 H 3.774666 1.081562 1.803819 0.000000 15 S 4.031673 4.105158 4.739825 4.682340 0.000000 16 O 4.775932 3.440252 3.791155 4.266719 1.471520 17 O 3.648482 4.452165 5.197166 4.731575 1.426310 18 C 3.488869 1.339979 2.135890 2.135780 3.042210 19 C 2.134578 2.498403 3.495994 2.789091 2.729603 16 17 18 19 16 O 0.000000 17 O 2.633804 0.000000 18 C 2.498678 3.641831 0.000000 19 C 2.945778 3.050545 1.486980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270033 -0.096680 1.456921 2 6 0 0.904058 1.391181 -0.536616 3 6 0 -0.216433 1.283593 1.585278 4 1 0 -0.746144 1.785007 2.395837 5 6 0 0.395161 2.055967 0.576581 6 1 0 0.331909 3.138315 0.599388 7 1 0 1.196394 1.940267 -1.433784 8 1 0 -0.820741 -0.697904 2.181015 9 6 0 1.115811 -2.068258 0.958640 10 1 0 1.878429 -2.613870 0.423605 11 1 0 0.645932 -2.652227 1.736246 12 6 0 2.404945 -0.447350 -1.178451 13 1 0 2.860910 0.143200 -1.960177 14 1 0 2.824359 -1.441066 -1.098477 15 16 0 -1.619682 -0.122908 -0.437213 16 8 0 -0.794931 0.815506 -1.214731 17 8 0 -1.883675 -1.510932 -0.632289 18 6 0 1.419543 0.003353 -0.390167 19 6 0 0.775732 -0.800438 0.682465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953491 1.1017834 0.9365160 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.510287724603 -0.182698293618 2.753182012866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.708421811635 2.628951541024 -1.014057319881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.408998744050 2.425639881148 2.995740868614 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -1.410008619212 3.373174053464 4.527475847819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.746746421893 3.885214927223 1.089580582281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.627216890358 5.930556010433 1.132678752726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.260857065874 3.666572767123 -2.709459628698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.550976251839 -1.318846607650 4.121521949885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.108577815592 -3.908441431285 1.811567176039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.549716852927 -4.939498768295 0.800497379884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 1.220635356284 -5.011981934878 3.281029576217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 4.544688248353 -0.845368751331 -2.226950175558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.406336505337 0.270608669225 -3.704197341986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 5.337265307621 -2.723220154556 -2.075820371168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 -3.060754957920 -0.232262091389 -0.826212066594 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 -1.502201647608 1.541083792223 -2.295508945517 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 -3.559630716389 -2.855248579187 -1.194852218954 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 2.682546945899 0.006335581772 -0.737308659299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 1.465921080504 -1.512608834422 1.289671551038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560843765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\ExoTSFinal2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546324251E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.13611 -0.25189 -0.18785 0.16746 -0.33900 2 1PX 0.00153 -0.06304 -0.05365 -0.03929 -0.04865 3 1PY 0.01135 -0.07118 -0.01111 0.16975 0.05831 4 1PZ -0.05515 0.04930 0.02278 0.03350 0.00312 5 2 C 1S 0.08539 -0.30686 -0.16307 0.07357 0.37934 6 1PX -0.02479 0.03350 -0.03792 -0.08464 0.03943 7 1PY -0.03189 0.05135 0.02828 0.11772 -0.01503 8 1PZ 0.02668 -0.07937 -0.05413 0.10503 0.00061 9 3 C 1S 0.09748 -0.28300 -0.16293 0.39603 -0.11292 10 1PX 0.00428 -0.03991 -0.03122 0.01928 0.03167 11 1PY -0.03262 0.04342 0.03447 0.00728 0.12222 12 1PZ -0.03770 0.08729 0.03376 -0.06433 -0.04838 13 4 H 1S 0.02570 -0.08305 -0.04976 0.15431 -0.04953 14 5 C 1S 0.07805 -0.28537 -0.14945 0.33861 0.18679 15 1PX -0.00907 0.00762 -0.01283 -0.05063 0.06060 16 1PY -0.04382 0.11363 0.05612 -0.06449 -0.01352 17 1PZ -0.00470 0.01949 -0.00361 0.05455 -0.11475 18 6 H 1S 0.01823 -0.08179 -0.04335 0.12603 0.07647 19 7 H 1S 0.02077 -0.09666 -0.05227 0.00666 0.17538 20 8 H 1S 0.04510 -0.06917 -0.06749 0.04976 -0.16007 21 9 C 1S 0.04182 -0.10382 -0.14574 -0.28322 -0.36016 22 1PX -0.01340 0.01272 0.01487 -0.00354 0.05868 23 1PY 0.02799 -0.06513 -0.07024 -0.08493 -0.10817 24 1PZ -0.00765 0.01557 0.01753 0.04938 -0.00805 25 10 H 1S 0.01222 -0.03655 -0.05412 -0.13036 -0.11568 26 11 H 1S 0.01455 -0.03216 -0.04944 -0.09147 -0.15500 27 12 C 1S 0.02798 -0.12916 -0.14406 -0.36940 0.27126 28 1PX -0.01889 0.05781 0.04950 0.08633 -0.05891 29 1PY 0.00559 -0.02884 -0.01943 -0.01336 0.08021 30 1PZ 0.01252 -0.04589 -0.04696 -0.07872 0.02171 31 13 H 1S 0.00802 -0.04388 -0.04805 -0.13013 0.12842 32 14 H 1S 0.00939 -0.04274 -0.05454 -0.15694 0.07425 33 15 S 1S 0.61124 0.09350 0.11891 -0.00068 -0.01379 34 1PX 0.10415 -0.14128 0.14524 -0.02206 -0.02978 35 1PY -0.13453 -0.27105 0.30288 -0.02930 -0.03420 36 1PZ -0.12879 -0.01763 -0.14966 0.05174 -0.03988 37 1D 0 -0.03976 -0.02147 0.01108 -0.00167 -0.00920 38 1D+1 -0.02005 0.00940 -0.03635 0.00885 -0.00192 39 1D-1 -0.01503 0.02120 -0.04639 0.00979 0.00683 40 1D+2 -0.05949 -0.04306 0.01938 -0.00414 -0.00794 41 1D-2 0.05840 0.00228 0.02859 -0.00221 0.00451 42 16 O 1S 0.37410 -0.27272 0.59725 -0.10085 0.01967 43 1PX -0.09385 -0.01981 -0.13293 0.02330 0.05902 44 1PY -0.16060 0.01288 -0.12034 0.03727 0.02315 45 1PZ 0.11544 -0.08210 0.09271 0.00980 0.00273 46 17 O 1S 0.47362 0.42973 -0.33871 0.05224 0.09464 47 1PX 0.07197 0.01596 -0.00636 -0.00252 -0.00486 48 1PY 0.25708 0.15234 -0.07577 0.01191 0.02035 49 1PZ 0.02077 0.02014 -0.03889 0.01027 -0.00905 50 18 C 1S 0.09649 -0.29667 -0.24439 -0.34320 0.25809 51 1PX -0.03863 0.04823 -0.00092 -0.09981 0.08184 52 1PY 0.00443 -0.03582 0.00904 0.13134 0.13760 53 1PZ 0.01847 -0.03498 -0.02842 0.05443 -0.14821 54 19 C 1S 0.12212 -0.26229 -0.25384 -0.26364 -0.35631 55 1PX -0.03358 0.00491 -0.00989 -0.11109 0.06798 56 1PY 0.03010 -0.07157 -0.01763 0.11343 0.12592 57 1PZ -0.01257 0.01810 0.00651 0.07665 -0.13459 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.26477 -0.26036 0.27562 0.04578 -0.13654 2 1PX -0.06610 -0.04448 -0.12055 -0.06011 -0.12136 3 1PY 0.15828 0.10312 -0.05329 -0.10345 0.22558 4 1PZ 0.07077 0.06081 0.16311 -0.06812 0.08524 5 2 C 1S -0.33548 -0.18360 0.25068 0.03587 0.13539 6 1PX 0.05830 -0.05445 0.02303 0.03275 0.13163 7 1PY -0.12477 0.14173 0.12677 0.11894 -0.20576 8 1PZ -0.05983 0.06642 -0.16675 0.07619 -0.11318 9 3 C 1S 0.29885 0.26219 -0.04299 -0.15153 0.21146 10 1PX -0.07645 0.01659 -0.08195 0.01037 -0.11083 11 1PY -0.13487 0.25070 -0.19085 -0.00721 -0.01515 12 1PZ 0.09307 -0.02104 0.09149 -0.08067 0.13665 13 4 H 1S 0.15838 0.17143 -0.00712 -0.11079 0.18938 14 5 C 1S -0.24211 0.32343 -0.10590 0.11446 -0.23691 15 1PX -0.09564 -0.09875 0.06959 0.05354 -0.02412 16 1PY -0.02683 0.08067 0.00917 0.05517 -0.13162 17 1PZ 0.19834 0.16183 -0.17874 -0.08840 0.07248 18 6 H 1S -0.11856 0.19701 -0.04712 0.08140 -0.18725 19 7 H 1S -0.14883 -0.07830 0.24035 0.01710 0.07501 20 8 H 1S 0.11427 -0.11198 0.24350 0.04732 -0.06639 21 9 C 1S -0.31329 0.32634 0.18660 -0.00414 0.24495 22 1PX 0.01841 0.05536 -0.03906 -0.02798 0.09300 23 1PY -0.03381 -0.06703 -0.13306 -0.01893 -0.20268 24 1PZ 0.00027 -0.01788 0.10712 0.02077 0.00355 25 10 H 1S -0.12193 0.20297 0.08701 -0.00995 0.20652 26 11 H 1S -0.13801 0.15017 0.18448 0.01925 0.16162 27 12 C 1S 0.37682 0.25397 0.17506 0.10575 -0.22434 28 1PX -0.01630 0.06089 0.11027 0.06740 -0.15776 29 1PY 0.00807 -0.06980 0.04443 -0.01537 0.12668 30 1PZ 0.01199 -0.02088 -0.14256 -0.05521 0.09111 31 13 H 1S 0.16669 0.11900 0.18435 0.08560 -0.14787 32 14 H 1S 0.16066 0.17272 0.08385 0.07091 -0.19839 33 15 S 1S 0.04866 -0.00917 -0.07794 0.48627 0.16509 34 1PX 0.00662 -0.04612 -0.00326 0.00178 -0.02100 35 1PY 0.02472 0.02006 -0.01872 0.05943 0.01557 36 1PZ 0.02892 -0.06765 0.04454 0.06967 -0.00792 37 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 38 1D+1 0.00058 -0.00780 0.00485 0.00258 -0.00359 39 1D-1 -0.00381 -0.00579 0.00431 -0.00639 0.00473 40 1D+2 0.00292 -0.01172 -0.00242 0.00997 0.00393 41 1D-2 -0.00062 0.00757 -0.00102 -0.00607 0.00179 42 16 O 1S -0.05037 0.05074 0.13599 -0.46260 -0.15592 43 1PX -0.06770 -0.08122 0.09723 -0.18352 -0.01981 44 1PY -0.04202 0.00065 0.08558 -0.16090 -0.08163 45 1PZ -0.00736 -0.02125 -0.03074 0.16090 0.04599 46 17 O 1S -0.05657 0.04163 0.08327 -0.46896 -0.14907 47 1PX -0.00089 -0.01636 -0.00750 0.04845 0.00604 48 1PY 0.00396 0.00394 -0.03589 0.22334 0.09508 49 1PZ 0.00642 -0.01891 0.01485 0.05233 0.00178 50 18 C 1S 0.11448 -0.15045 -0.23552 -0.10155 0.18762 51 1PX 0.15804 0.17221 0.10651 0.04910 -0.04389 52 1PY -0.10566 -0.14114 0.17708 0.00790 0.17911 53 1PZ -0.11524 -0.08502 -0.21671 -0.03617 -0.06280 54 19 C 1S -0.14362 -0.12558 -0.21658 -0.03479 -0.20510 55 1PX -0.04411 0.13565 -0.14326 -0.08781 0.13440 56 1PY 0.15777 -0.24446 -0.14871 -0.02411 -0.07258 57 1PZ -0.02112 0.00201 0.22564 0.04801 -0.10412 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 1 1 C 1S 0.02500 -0.03181 -0.19432 0.00666 0.01784 2 1PX -0.08850 0.18960 0.13244 -0.20743 0.09509 3 1PY -0.22088 -0.18529 0.05534 -0.16338 0.04553 4 1PZ 0.17339 -0.10062 -0.16696 -0.14003 0.00410 5 2 C 1S 0.01774 -0.08535 0.12939 -0.10509 -0.04550 6 1PX 0.14273 0.14197 -0.02176 -0.21254 -0.05822 7 1PY 0.10327 -0.26806 -0.00723 -0.15046 0.01239 8 1PZ -0.22024 0.05078 -0.25305 -0.11515 -0.01705 9 3 C 1S 0.02566 -0.00260 0.16631 -0.06197 0.01409 10 1PX -0.13824 0.17876 -0.07020 -0.10980 0.13495 11 1PY 0.20498 0.20107 0.15777 0.16871 -0.05290 12 1PZ 0.27294 -0.11705 0.09406 -0.12448 -0.11966 13 4 H 1S 0.25629 -0.05635 0.20657 -0.00550 -0.12391 14 5 C 1S 0.05139 0.05333 -0.17608 0.04413 0.02453 15 1PX -0.00521 -0.04683 -0.10277 -0.22714 -0.02620 16 1PY 0.37519 -0.04620 -0.13161 0.11043 -0.09805 17 1PZ 0.05525 0.27915 0.07083 0.06424 0.05872 18 6 H 1S 0.26502 0.00264 -0.17098 0.10620 -0.05257 19 7 H 1S 0.18593 -0.13219 0.20941 -0.07813 -0.01432 20 8 H 1S 0.18975 -0.04837 -0.23813 0.07844 -0.03631 21 9 C 1S -0.09738 0.04186 -0.04113 0.01144 0.00163 22 1PX -0.11128 -0.20703 -0.09395 -0.05522 -0.00465 23 1PY 0.23958 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1D+1 0.00000 0.00000 0.02979 39 1D-1 0.00000 0.00000 0.00000 0.09135 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.12355 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.15899 42 16 O 1S 0.00000 1.88944 43 1PX 0.00000 0.00000 1.51468 44 1PY 0.00000 0.00000 0.00000 1.55299 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.65367 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 17 O 1S 1.87500 47 1PX 0.00000 1.59866 48 1PY 0.00000 0.00000 1.44904 49 1PZ 0.00000 0.00000 0.00000 1.68971 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.10025 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.97748 52 1PY 0.00000 0.96961 53 1PZ 0.00000 0.00000 0.97455 54 19 C 1S 0.00000 0.00000 0.00000 1.08381 55 1PX 0.00000 0.00000 0.00000 0.00000 0.94749 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.95044 57 1PZ 0.00000 0.94874 Gross orbital populations: 1 1 1 C 1S 1.12056 2 1PX 1.08898 3 1PY 1.02301 4 1PZ 1.11325 5 2 C 1S 1.12765 6 1PX 0.80890 7 1PY 0.95527 8 1PZ 0.98549 9 3 C 1S 1.10801 10 1PX 0.94274 11 1PY 0.97489 12 1PZ 0.98007 13 4 H 1S 0.86339 14 5 C 1S 1.10374 15 1PX 1.13443 16 1PY 1.08362 17 1PZ 1.01788 18 6 H 1S 0.83328 19 7 H 1S 0.85683 20 8 H 1S 0.83225 21 9 C 1S 1.12163 22 1PX 1.09718 23 1PY 1.03472 24 1PZ 1.10449 25 10 H 1S 0.84104 26 11 H 1S 0.83898 27 12 C 1S 1.12366 28 1PX 1.02642 29 1PY 1.12471 30 1PZ 1.04505 31 13 H 1S 0.84340 32 14 H 1S 0.83887 33 15 S 1S 1.88223 34 1PX 0.81772 35 1PY 0.79131 36 1PZ 0.86882 37 1D 0 0.06629 38 1D+1 0.02979 39 1D-1 0.09135 40 1D+2 0.12355 41 1D-2 0.15899 42 16 O 1S 1.88944 43 1PX 1.51468 44 1PY 1.55299 45 1PZ 1.65367 46 17 O 1S 1.87500 47 1PX 1.59866 48 1PY 1.44904 49 1PZ 1.68971 50 18 C 1S 1.10025 51 1PX 0.97748 52 1PY 0.96961 53 1PZ 0.97455 54 19 C 1S 1.08381 55 1PX 0.94749 56 1PY 0.95044 57 1PZ 0.94874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005724 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863389 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339668 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833279 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832249 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358028 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841045 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838985 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319841 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838870 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830034 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610771 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612414 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021898 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.930474 Mulliken charges: 1 1 C -0.345802 2 C 0.122700 3 C -0.005724 4 H 0.136611 5 C -0.339668 6 H 0.166721 7 H 0.143172 8 H 0.167751 9 C -0.358028 10 H 0.158955 11 H 0.161015 12 C -0.319841 13 H 0.156600 14 H 0.161130 15 S 1.169966 16 O -0.610771 17 O -0.612414 18 C -0.021898 19 C 0.069526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178051 2 C 0.265872 3 C 0.130887 5 C -0.172948 9 C -0.038058 12 C -0.002112 15 S 1.169966 16 O -0.610771 17 O -0.612414 18 C -0.021898 19 C 0.069526 APT charges: 1 1 C -0.604816 2 C 0.317384 3 C 0.315926 4 H 0.156119 5 C -0.749070 6 H 0.217126 7 H 0.142621 8 H 0.180111 9 C -0.441900 10 H 0.158398 11 H 0.213618 12 C -0.384168 13 H 0.211952 14 H 0.162699 15 S 1.197171 16 O -0.518302 17 O -0.678082 18 C -0.021330 19 C 0.124547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424705 2 C 0.460005 3 C 0.472045 5 C -0.531944 9 C -0.069884 12 C -0.009517 15 S 1.197171 16 O -0.518302 17 O -0.678082 18 C -0.021330 19 C 0.124547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6180 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560843765D+02 E-N=-6.274456749898D+02 KE=-3.453935014879D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927412 2 O -1.107211 -1.027355 3 O -1.071309 -0.931065 4 O -1.014357 -1.021951 5 O -0.990065 -1.003304 6 O -0.899029 -0.909159 7 O -0.848109 -0.862476 8 O -0.772129 -0.773499 9 O -0.748554 -0.638221 10 O -0.716592 -0.719270 11 O -0.633583 -0.629355 12 O -0.607327 -0.580559 13 O -0.601212 -0.604248 14 O -0.586710 -0.497802 15 O -0.546546 -0.405711 16 O -0.539339 -0.464951 17 O -0.525065 -0.511727 18 O -0.518674 -0.434616 19 O -0.510349 -0.528869 20 O -0.490999 -0.485152 21 O -0.471888 -0.380349 22 O -0.454007 -0.435131 23 O -0.443495 -0.394768 24 O -0.433310 -0.382379 25 O -0.426193 -0.355223 26 O -0.402680 -0.386072 27 O -0.369119 -0.361199 28 O -0.350103 -0.281366 29 O -0.307675 -0.336487 30 V -0.030767 -0.281967 31 V -0.015046 -0.177778 32 V 0.022362 -0.140650 33 V 0.028373 -0.245193 34 V 0.044696 -0.247375 35 V 0.084176 -0.212024 36 V 0.101590 -0.067979 37 V 0.133924 -0.221188 38 V 0.138722 -0.224538 39 V 0.152064 -0.239691 40 V 0.166336 -0.180797 41 V 0.173048 -0.214222 42 V 0.188413 -0.249060 43 V 0.195929 -0.212905 44 V 0.208023 -0.209974 45 V 0.209864 -0.234114 46 V 0.211685 -0.217239 47 V 0.214678 -0.225404 48 V 0.219732 -0.241909 49 V 0.222771 -0.243473 50 V 0.227001 -0.244647 51 V 0.228407 -0.232261 52 V 0.238934 -0.253145 53 V 0.275054 -0.067955 54 V 0.285034 -0.126675 55 V 0.290431 -0.107177 56 V 0.297718 -0.108777 57 V 0.326595 -0.045367 Total kinetic energy from orbitals=-3.453935014879D+01 Exact polarizability: 93.847 11.214 130.085 -19.076 -6.219 92.222 Approx polarizability: 69.750 17.929 123.307 -17.774 -5.506 75.231 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.9834 -1.1188 -1.0370 -0.0771 0.0443 0.5247 Low frequencies --- 1.8394 53.3964 97.6202 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8869062 14.0196949 46.6054696 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.9834 53.3963 97.6202 Red. masses -- 9.3140 4.0848 6.4766 Frc consts -- 1.2801 0.0069 0.0364 IR Inten -- 36.8271 0.2384 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.29 0.05 0.01 -0.01 0.02 0.11 0.07 2 6 0.45 0.19 0.24 -0.02 0.00 -0.06 -0.02 0.01 -0.03 3 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 0.07 0.11 0.02 4 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 0.13 0.16 0.03 5 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 6 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 7 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 8 1 0.11 -0.02 0.13 0.08 0.02 0.03 0.04 0.16 0.13 9 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 10 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 -0.45 -0.16 -0.24 11 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 -0.38 -0.05 -0.17 12 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 13 1 0.03 0.00 0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 14 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 15 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 16 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 17 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 18 6 0.02 0.04 0.02 0.07 0.04 0.02 -0.06 0.00 0.00 19 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 4 5 6 A A A Frequencies -- 146.6568 181.1904 222.2178 Red. masses -- 6.8128 10.3006 5.5564 Frc consts -- 0.0863 0.1992 0.1617 IR Inten -- 5.2169 0.3187 14.9209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 -0.11 -0.14 -0.15 0.22 -0.03 0.28 2 6 0.04 0.09 0.12 0.05 -0.06 0.00 -0.22 -0.10 -0.07 3 6 -0.12 0.01 0.04 -0.12 -0.16 -0.09 0.03 -0.02 0.09 4 1 -0.18 -0.04 0.03 -0.20 -0.18 -0.12 0.07 0.00 0.10 5 6 -0.08 0.05 0.10 -0.03 -0.12 -0.01 -0.22 -0.05 -0.09 6 1 -0.10 0.04 0.13 -0.04 -0.12 0.03 -0.38 -0.06 -0.21 7 1 0.12 0.16 0.19 0.07 -0.04 0.02 -0.19 -0.12 -0.08 8 1 -0.07 -0.03 -0.04 -0.18 -0.20 -0.24 0.30 -0.02 0.34 9 6 -0.14 -0.02 -0.13 0.12 -0.04 0.03 0.03 -0.10 -0.01 10 1 -0.16 -0.01 -0.17 0.23 0.02 0.13 -0.11 -0.12 -0.20 11 1 -0.21 -0.07 -0.21 0.11 -0.05 0.02 0.15 -0.11 0.04 12 6 -0.20 0.00 -0.17 0.11 -0.03 0.06 -0.06 0.00 0.04 13 1 -0.24 0.01 -0.18 0.18 0.00 0.12 -0.17 -0.02 -0.03 14 1 -0.32 -0.06 -0.32 0.13 -0.02 0.09 0.07 0.06 0.13 15 16 0.14 -0.01 -0.08 -0.14 0.21 -0.03 0.05 0.10 -0.05 16 8 0.25 -0.14 -0.13 -0.14 0.13 -0.12 0.04 0.03 -0.16 17 8 0.00 -0.03 0.33 0.39 0.03 0.39 0.05 0.11 -0.04 18 6 -0.01 0.07 0.03 0.01 -0.07 -0.04 -0.08 -0.05 0.04 19 6 -0.04 0.04 -0.01 -0.02 -0.10 -0.08 0.06 -0.05 0.12 7 8 9 A A A Frequencies -- 252.8141 296.5772 327.8653 Red. masses -- 4.6267 11.4253 3.0675 Frc consts -- 0.1742 0.5921 0.1943 IR Inten -- 13.9014 40.5127 16.1934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 3 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 4 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 5 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 6 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 7 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 8 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 9 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 10 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 11 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 12 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 13 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 14 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 15 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 16 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 17 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 18 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 19 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 10 11 12 A A A Frequencies -- 335.0512 401.4708 427.4645 Red. masses -- 7.2924 2.5835 3.0199 Frc consts -- 0.4823 0.2453 0.3251 IR Inten -- 72.1432 0.0325 2.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 0.05 0.00 0.10 2 6 0.01 0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 0.01 3 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 -0.06 0.00 -0.01 4 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 -0.11 0.02 -0.05 5 6 -0.01 -0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 -0.03 6 1 0.00 -0.02 0.12 0.40 0.03 0.05 -0.10 -0.02 -0.05 7 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 0.16 0.08 0.08 8 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 0.17 0.00 0.19 9 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 0.01 0.05 0.04 10 1 0.17 0.21 -0.08 0.07 0.10 -0.30 -0.17 -0.05 -0.12 11 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 0.36 0.24 0.39 12 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 0.06 0.02 0.01 13 1 0.26 -0.23 0.25 -0.21 0.30 0.05 0.38 0.19 0.32 14 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 -0.09 -0.05 -0.14 15 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 16 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 0.12 -0.02 0.12 17 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 0.02 0.01 0.00 18 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 -0.14 -0.07 -0.18 19 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 -0.17 -0.04 -0.16 13 14 15 A A A Frequencies -- 455.3175 490.9914 550.1041 Red. masses -- 2.7445 3.6153 3.3724 Frc consts -- 0.3352 0.5135 0.6013 IR Inten -- 7.1783 3.2456 3.2708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 2 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 3 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 4 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 5 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 6 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 7 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 8 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 9 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 10 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 11 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 12 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 13 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 14 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 15 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 16 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 18 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 19 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 16 17 18 A A A Frequencies -- 596.8105 603.7354 720.9621 Red. masses -- 1.1846 1.4055 3.5497 Frc consts -- 0.2486 0.3018 1.0871 IR Inten -- 5.4487 5.3338 5.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 0.03 0.05 -0.03 -0.02 0.03 -0.07 2 6 -0.05 -0.02 0.00 0.02 0.00 0.07 0.07 0.03 -0.02 3 6 -0.04 0.02 -0.01 -0.01 0.05 0.03 0.02 0.02 0.07 4 1 -0.11 0.02 -0.05 0.01 0.00 0.07 0.06 0.02 0.09 5 6 0.02 0.02 0.02 -0.04 0.05 0.02 -0.04 -0.05 -0.02 6 1 0.13 0.02 0.04 -0.03 0.05 -0.02 -0.10 -0.05 -0.05 7 1 -0.08 -0.02 -0.01 0.13 0.04 0.13 0.32 0.15 0.14 8 1 0.15 0.03 0.12 0.08 0.05 0.02 -0.27 -0.03 -0.31 9 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 10 1 0.43 0.19 0.42 0.21 0.07 0.19 0.03 -0.02 0.03 11 1 -0.39 -0.18 -0.36 -0.12 -0.09 -0.13 -0.30 -0.17 -0.30 12 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.03 0.03 13 1 0.24 0.09 0.20 -0.37 -0.21 -0.38 0.30 0.16 0.31 14 1 -0.20 -0.12 -0.20 0.48 0.21 0.43 -0.06 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.05 -0.06 -0.07 -0.24 -0.09 -0.20 19 6 -0.02 -0.02 -0.04 -0.04 -0.05 -0.06 0.22 0.08 0.20 19 20 21 A A A Frequencies -- 779.3251 823.6087 840.7335 Red. masses -- 1.4030 5.1094 2.8433 Frc consts -- 0.5020 2.0420 1.1841 IR Inten -- 112.3147 0.7745 1.6226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 2 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 3 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 4 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 5 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 6 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 7 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 8 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 9 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 10 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 11 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 12 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 13 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 14 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 15 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 17 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 18 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 19 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 22 23 24 A A A Frequencies -- 856.1006 916.8008 947.1480 Red. masses -- 2.6359 1.4186 1.5577 Frc consts -- 1.1382 0.7025 0.8233 IR Inten -- 6.6085 2.7809 7.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 2 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 3 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 4 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 5 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 6 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 7 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 8 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 9 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 10 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 11 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 12 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 13 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 14 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 15 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 0.10 0.15 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 17 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 18 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 19 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 949.8954 980.5233 989.3928 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4792 2.6569 47.8471 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 2 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 3 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 4 1 -0.23 -0.15 -0.10 0.53 -0.09 0.39 0.24 -0.01 0.14 5 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 6 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 7 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 8 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 9 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 10 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 11 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 12 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 13 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 14 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 15 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 17 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 18 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 19 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1028.5595 1039.6183 1138.6388 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0636 102.8731 7.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 4 1 0.03 -0.01 0.02 0.02 0.00 0.01 0.11 0.05 -0.10 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 6 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 7 1 0.04 0.01 0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 8 1 -0.06 -0.01 -0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 9 6 0.11 0.05 0.11 0.04 0.02 0.03 0.01 0.01 -0.02 10 1 -0.45 -0.20 -0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 11 1 -0.44 -0.22 -0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 12 6 -0.04 -0.02 -0.04 0.11 0.06 0.11 0.00 0.00 0.00 13 1 0.14 0.08 0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 14 1 0.16 0.08 0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 19 6 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 31 32 33 A A A Frequencies -- 1146.1780 1168.0622 1182.6647 Red. masses -- 1.4811 9.6111 1.0942 Frc consts -- 1.1464 7.7260 0.9017 IR Inten -- 31.9838 180.9659 7.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 2 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.01 0.00 0.03 3 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 4 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 5 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 6 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 7 1 0.20 -0.35 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 8 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 9 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 10 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 11 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 12 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 13 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 14 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 15 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 16 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 17 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 18 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 19 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 34 35 36 A A A Frequencies -- 1243.9640 1305.8602 1328.8524 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6735 15.7794 19.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 2 6 0.01 0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 3 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 4 1 0.02 0.04 -0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 5 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 6 1 -0.02 0.02 0.02 0.19 0.01 -0.40 -0.02 0.03 0.02 7 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 8 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 -0.09 0.11 0.08 9 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 10 1 -0.01 -0.08 0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 11 1 -0.08 0.13 0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 12 6 0.01 0.03 -0.03 0.00 0.01 0.00 0.02 0.00 -0.02 13 1 0.11 -0.11 -0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 14 1 -0.07 -0.02 0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 0.02 -0.08 0.02 19 6 -0.08 0.00 0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 37 38 39 A A A Frequencies -- 1344.5150 1371.1242 1433.9642 Red. masses -- 1.3757 2.4256 4.2649 Frc consts -- 1.4653 2.6867 5.1669 IR Inten -- 4.7606 26.3598 10.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 2 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 3 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 4 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 5 6 -0.02 0.00 0.05 -0.01 -0.04 0.02 -0.04 -0.21 0.04 6 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 7 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 8 1 -0.05 0.13 0.03 0.22 -0.33 -0.18 0.17 -0.31 -0.20 9 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 10 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 11 1 0.24 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 12 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 13 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 14 1 -0.28 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 19 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 40 41 42 A A A Frequencies -- 1491.2283 1600.3253 1761.1612 Red. masses -- 9.7008 8.6310 9.9170 Frc consts -- 12.7100 13.0235 18.1230 IR Inten -- 233.1679 50.8145 3.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.10 -0.05 0.43 0.05 -0.04 0.05 0.03 2 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 0.01 0.01 -0.01 3 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 0.02 -0.01 4 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 0.03 5 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 -0.01 0.00 0.02 6 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 0.01 0.01 0.00 7 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 0.04 -0.02 -0.04 8 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 0.06 -0.12 -0.03 9 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 -0.13 0.49 -0.11 10 1 0.01 0.07 -0.01 0.05 0.00 -0.04 -0.19 0.14 0.14 11 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 0.11 0.15 -0.19 12 6 -0.02 0.02 0.02 -0.04 0.02 0.03 -0.12 0.05 0.10 13 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.06 -0.02 0.07 14 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 -0.03 0.08 -0.01 15 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.01 0.01 0.01 0.03 -0.02 0.17 -0.01 -0.17 19 6 0.02 0.02 -0.07 0.02 0.01 -0.03 0.15 -0.63 0.15 43 44 45 A A A Frequencies -- 1767.6512 2723.0389 2728.1394 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0451 4.7818 4.8015 IR Inten -- 3.6732 37.0038 40.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 8 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 9 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 10 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 11 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 12 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 13 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 14 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.0912 2743.3593 2753.0386 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7333 4.7445 4.7933 IR Inten -- 96.2093 23.7651 127.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 2 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 4 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 7 1 -0.26 -0.48 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.44 0.53 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 10 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 11 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0500 2779.5103 2788.2646 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3996 220.5274 122.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 8 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 10 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 11 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 12 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 13 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 14 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.247001638.018091927.08002 X 0.99024 -0.11600 -0.07727 Y 0.11449 0.99314 -0.02377 Z 0.07949 0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05288 0.04495 Rotational constants (GHZ): 1.29535 1.10178 0.93652 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.83 140.45 211.01 260.69 319.72 (Kelvin) 363.74 426.71 471.72 482.06 577.63 615.03 655.10 706.43 791.48 858.68 868.64 1037.30 1121.27 1184.99 1209.63 1231.74 1319.07 1362.73 1366.69 1410.75 1423.51 1479.87 1495.78 1638.25 1649.09 1680.58 1701.59 1789.78 1878.84 1911.92 1934.45 1972.74 2063.15 2145.54 2302.51 2533.91 2543.25 3917.84 3925.18 3936.62 3947.08 3961.00 3986.92 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115951D-43 -43.935725 -101.165746 Total V=0 0.276574D+17 16.441812 37.858670 Vib (Bot) 0.180423D-57 -57.743709 -132.959803 Vib (Bot) 1 0.387017D+01 0.587730 1.353297 Vib (Bot) 2 0.210326D+01 0.322894 0.743491 Vib (Bot) 3 0.138393D+01 0.141114 0.324927 Vib (Bot) 4 0.110805D+01 0.044559 0.102602 Vib (Bot) 5 0.889304D+00 -0.050950 -0.117317 Vib (Bot) 6 0.770963D+00 -0.112966 -0.260115 Vib (Bot) 7 0.642469D+00 -0.192148 -0.442437 Vib (Bot) 8 0.570634D+00 -0.243643 -0.561008 Vib (Bot) 9 0.555923D+00 -0.254985 -0.587125 Vib (Bot) 10 0.443480D+00 -0.353126 -0.813102 Vib (Bot) 11 0.408415D+00 -0.388898 -0.895472 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980823 Vib (Bot) 13 0.337404D+00 -0.471850 -1.086474 Vib (Bot) 14 0.285249D+00 -0.544775 -1.254391 Vib (Bot) 15 0.251017D+00 -0.600297 -1.382236 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400897 Vib (V=0) 0.430356D+03 2.633828 6.064612 Vib (V=0) 1 0.440233D+01 0.643683 1.482134 Vib (V=0) 2 0.266188D+01 0.425188 0.979032 Vib (V=0) 3 0.197148D+01 0.294793 0.678786 Vib (V=0) 4 0.171564D+01 0.234426 0.539785 Vib (V=0) 5 0.152023D+01 0.181908 0.418859 Vib (V=0) 6 0.141890D+01 0.151953 0.349885 Vib (V=0) 7 0.131410D+01 0.118630 0.273155 Vib (V=0) 8 0.125870D+01 0.099922 0.230078 Vib (V=0) 9 0.124770D+01 0.096109 0.221299 Vib (V=0) 10 0.116834D+01 0.067568 0.155582 Vib (V=0) 11 0.114560D+01 0.059034 0.135931 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110319D+01 0.042651 0.098208 Vib (V=0) 14 0.107565D+01 0.031669 0.072921 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750706D+06 5.875470 13.528769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004542 -0.000022476 -0.000018444 2 6 -0.000008313 0.000011997 -0.000022935 3 6 -0.000000532 0.000004191 0.000005435 4 1 -0.000004209 0.000000967 -0.000002219 5 6 0.000015668 -0.000006197 0.000021160 6 1 -0.000004314 0.000001721 -0.000003438 7 1 -0.000005571 -0.000003431 0.000001467 8 1 -0.000001209 0.000000726 -0.000002195 9 6 0.000001626 -0.000001034 0.000001668 10 1 -0.000000317 -0.000000175 0.000000216 11 1 0.000000506 0.000000083 -0.000000173 12 6 -0.000001043 -0.000000472 -0.000002502 13 1 0.000000265 0.000000158 -0.000000391 14 1 0.000000242 -0.000000631 0.000000159 15 16 -0.000056924 0.000017581 0.000003087 16 8 0.000043663 -0.000010414 -0.000011716 17 8 0.000019506 0.000001212 0.000017014 18 6 -0.000008248 0.000009538 0.000012851 19 6 0.000004660 -0.000003345 0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056924 RMS 0.000012738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050077 RMS 0.000011243 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07499 0.00215 0.01082 0.01161 0.01250 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02070 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05440 0.07220 0.07902 0.08500 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22364 0.25906 0.26454 0.26828 Eigenvalues --- 0.26898 0.27048 0.27602 0.27924 0.28068 Eigenvalues --- 0.28539 0.36632 0.37089 0.39170 0.44804 Eigenvalues --- 0.50193 0.53857 0.62492 0.75610 0.76644 Eigenvalues --- 0.81657 Eigenvectors required to have negative eigenvalues: R6 R17 D6 D4 R9 1 -0.76456 0.23253 -0.18919 0.18348 -0.16935 D3 R4 R1 D13 D5 1 0.16462 0.16228 0.15564 -0.15021 -0.14113 Angle between quadratic step and forces= 54.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032871 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 0.00002 0.00000 -0.00002 -0.00002 2.62153 R2 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R3 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R4 2.63217 0.00000 0.00000 -0.00003 -0.00003 2.63214 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R6 3.62404 -0.00001 0.00000 0.00021 0.00021 3.62425 R7 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81132 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66450 0.00001 0.00000 0.00004 0.00004 2.66454 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R17 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R18 2.69533 -0.00001 0.00000 0.00001 0.00001 2.69534 R19 2.80999 -0.00001 0.00000 -0.00001 -0.00001 2.80997 A1 2.10209 0.00000 0.00000 0.00003 0.00003 2.10212 A2 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A3 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A4 2.11129 0.00002 0.00000 0.00005 0.00005 2.11134 A5 1.67316 -0.00001 0.00000 0.00023 0.00023 1.67339 A6 2.08651 -0.00001 0.00000 -0.00004 -0.00004 2.08647 A7 1.66857 0.00000 0.00000 -0.00017 -0.00017 1.66841 A8 2.04576 -0.00001 0.00000 0.00004 0.00004 2.04579 A9 1.63259 0.00001 0.00000 -0.00023 -0.00023 1.63235 A10 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A11 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08930 A12 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A13 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A14 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A15 2.10179 0.00001 0.00000 -0.00003 -0.00003 2.10176 A16 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A17 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A18 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A19 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A20 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A21 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A22 2.28111 0.00001 0.00000 -0.00003 -0.00003 2.28108 A23 2.09571 -0.00001 0.00000 0.00012 0.00012 2.09583 A24 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10675 A25 2.01004 0.00002 0.00000 0.00003 0.00003 2.01007 A26 2.16631 -0.00001 0.00000 -0.00002 -0.00002 2.16630 A27 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11887 A28 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A29 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 D1 -0.02872 0.00000 0.00000 -0.00004 -0.00004 -0.02877 D2 -3.04103 0.00000 0.00000 0.00008 0.00008 -3.04095 D3 -2.77929 0.00000 0.00000 -0.00016 -0.00016 -2.77944 D4 0.49160 0.00000 0.00000 -0.00004 -0.00004 0.49156 D5 2.64967 0.00000 0.00000 -0.00005 -0.00005 2.64963 D6 -0.47625 -0.00001 0.00000 0.00000 0.00000 -0.47625 D7 -0.11679 0.00000 0.00000 -0.00016 -0.00016 -0.11695 D8 3.04047 0.00000 0.00000 -0.00012 -0.00012 3.04035 D9 2.91679 0.00000 0.00000 -0.00022 -0.00022 2.91657 D10 -0.06301 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D11 1.16897 0.00000 0.00000 -0.00018 -0.00018 1.16880 D12 -1.81083 0.00001 0.00000 0.00003 0.00003 -1.81080 D13 -0.53178 0.00000 0.00000 -0.00004 -0.00004 -0.53181 D14 2.77160 0.00000 0.00000 0.00017 0.00017 2.77177 D15 -1.12149 0.00005 0.00000 0.00111 0.00111 -1.12038 D16 3.03250 0.00003 0.00000 0.00105 0.00105 3.03355 D17 0.97644 0.00004 0.00000 0.00107 0.00107 0.97750 D18 -2.61740 0.00000 0.00000 -0.00009 -0.00009 -2.61748 D19 0.51195 0.00000 0.00000 0.00000 0.00000 0.51195 D20 0.22856 0.00000 0.00000 0.00009 0.00009 0.22865 D21 -2.92528 0.00001 0.00000 0.00018 0.00018 -2.92510 D22 1.94163 0.00001 0.00000 -0.00021 -0.00021 1.94142 D23 -1.21221 0.00001 0.00000 -0.00013 -0.00013 -1.21234 D24 0.02226 0.00001 0.00000 0.00007 0.00007 0.02233 D25 3.00298 0.00000 0.00000 -0.00014 -0.00014 3.00284 D26 -2.99149 0.00001 0.00000 0.00018 0.00018 -2.99131 D27 -0.01078 0.00000 0.00000 -0.00002 -0.00002 -0.01080 D28 -3.13212 0.00000 0.00000 0.00004 0.00004 -3.13208 D29 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D30 0.01980 0.00000 0.00000 0.00005 0.00005 0.01985 D31 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D32 -0.02158 0.00000 0.00000 0.00006 0.00006 -0.02153 D33 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D34 3.12213 0.00000 0.00000 0.00005 0.00005 3.12218 D35 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D36 -1.84504 0.00005 0.00000 0.00010 0.00010 -1.84494 D37 -0.01295 0.00001 0.00000 0.00001 0.00001 -0.01294 D38 -3.13853 0.00000 0.00000 0.00005 0.00005 -3.13848 D39 3.11592 0.00001 0.00000 0.00010 0.00010 3.11602 D40 -0.00966 0.00000 0.00000 0.00014 0.00014 -0.00952 Item Value Threshold Converged? 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 12:48:52 2018.